2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine

C229H228ClFN30O7S2 — CID 172917017

About 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine

2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine (PubChem CID 172917017) has the molecular formula C229H228ClFN30O7S2 and a molecular weight of 3631.13 g/mol. Its IUPAC name is 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine.

Molecular Properties

• Compound Name: 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine
• PubChem CID: 172917017
• Molecular Formula: C229H228ClFN30O7S2
• Molecular Weight: 3631.13 g/mol
• Exact Mass: 3627.75
• IUPAC Name: 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine
• SMILES: COc1ccc2ccc(C)cc2c1.Cc1cc2ccccc2cc1/C(N)=N\O.Cc1cc2ccccc2cc1C#N.Cc1cc2ccccc2cc1C(N)=O.Cc1cc2ccccc2cc1CN.Cc1cc2ccccc2cc1Cl.Cc1cc2ccccc2cc1F.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ncc2c1.Cc1ccc2c(N)noc2c1.Cc1ccc2c(N)nsc2c1.Cc1ccc2c(c1)C(=O)NC2.Cc1ccc2c(c1)C(N)=NC2.Cc1ccc2c(c1)CCN2.Cc1ccc2c(c1)CN=C2N.Cc1ccc2c(c1)NCC2.Cc1ccc2cc[nH]c2c1.Cc1ccc2ccc(C(N)=O)cc2c1.Cc1ccc2ccc(CN)cc2c1.Cc1ccc2cn[nH]c2c1.Cc1ccc2onc(N)c2c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\N)c1cc2ccccc2cc1C
• InChI: InChI=1S/C12H12N2O.C12H12N2.2C12H11NO.2C12H13N.C12H9N.C12H12O.C11H9Cl.C11H9F.2C9H10N2.C9H9NO.C9H11N.C9H9N.C9H11N.C9H9N.2C8H8N2O.2C8H8N2S.2C8H8N2/c1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14-15;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-9-2-4-11-5-3-10(8-13)7-12(11)6-9;2*1-9-6-10-4-2-3-5-11(10)7-12(9)8-13;1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;2*1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-6-2-3-8-7(4-6)5-11-9(8)10;1-6-2-3-7-5-11-9(10)8(7)4-6;1-6-2-3-7-5-10-9(11)8(7)4-6;2*1-7-2-3-9-8(6-7)4-5-10-9;2*1-7-2-3-8-4-5-10-9(8)6-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-2-3-6-7(4-5)11-10-8(6)9;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-2-3-6-7(4-5)11-10-8(6)9;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6/h2-7,15H,1H3,(H2,13,14);2-7H,1H3,(H3,13,14);2*2-7H,1H3,(H2,13,14);2*2-7H,8,13H2,1H3;2-7H,1H3;3-8H,1-2H3;2*2-7H,1H3;2*2-4H,5H2,1H3,(H2,10,11);2-4H,5H2,1H3,(H,10,11);2-3,6,10H,4-5H2,1H3;2-6,10H,1H3;2-3,6,10H,4-5H2,1H3;2-6,10H,1H3;4*2-4H,1H3,(H2,9,10);2*2-5H,1H3,(H,9,10)
• InChIKey: VGYLZHQNNXGBFU-UHFFFAOYSA-N
• XLogP: 51.75
• TPSA: 680.50 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 7
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3631.13
LogP ≤ 5	51.75
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine?

The IUPAC name of 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine (CID 172917017) is 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine.

What is the SMILES notation for 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine?

The canonical SMILES for 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine is COc1ccc2ccc(C)cc2c1.Cc1cc2ccccc2cc1/C(N)=N\O.Cc1cc2ccccc2cc1C#N.Cc1cc2ccccc2cc1C(N)=O.Cc1cc2ccccc2cc1CN.Cc1cc2ccccc2cc1Cl.Cc1cc2ccccc2cc1F.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ncc2c1.Cc1ccc2c(N)noc2c1.Cc1ccc2c(N)nsc2c1.Cc1ccc2c(c1)C(=O)NC2.Cc1ccc2c(c1)C(N)=NC2.Cc1ccc2c(c1)CCN2.Cc1ccc2c(c1)CN=C2N.Cc1ccc2c(c1)NCC2.Cc1ccc2cc[nH]c2c1.Cc1ccc2ccc(C(N)=O)cc2c1.Cc1ccc2ccc(CN)cc2c1.Cc1ccc2cn[nH]c2c1.Cc1ccc2onc(N)c2c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\N)c1cc2ccccc2cc1C.

What is the InChIKey of 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine?

The InChIKey is VGYLZHQNNXGBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.C12H12N2.2C12H11NO.2C12H13N.C12H9N.C12H12O.C11H9Cl.C11H9F.2C9H10N2.C9H9NO.C9H11N.C9H9N.C9H11N.C9H9N.2C8H8N2O.2C8H8N2S.2C8H8N2/c1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14-15;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-9-2-4-11-5-3-10(8-13)7-12(11)6-9;2*1-9-6-10-4-2-3-5-11(10)7-12(9)8-13;1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;2*1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-6-2-3-8-7(4-6)5-11-9(8)10;1-6-2-3-7-5-11-9(10)8(7)4-6;1-6-2-3-7-5-10-9(11)8(7)4-6;2*1-7-2-3-9-8(6-7)4-5-10-9;2*1-7-2-3-8-4-5-10-9(8)6-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-2-3-6-7(4-5)11-10-8(6)9;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-2-3-6-7(4-5)11-10-8(6)9;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6/h2-7,15H,1H3,(H2,13,14);2-7H,1H3,(H3,13,14);2*2-7H,1H3,(H2,13,14);2*2-7H,8,13H2,1H3;2-7H,1H3;3-8H,1-2H3;2*2-7H,1H3;2*2-4H,5H2,1H3,(H2,10,11);2-4H,5H2,1H3,(H,10,11);2-3,6,10H,4-5H2,1H3;2-6,10H,1H3;2-3,6,10H,4-5H2,1H3;2-6,10H,1H3;4*2-4H,1H3,(H2,9,10);2*2-5H,1H3,(H,9,10).

What are the key properties of 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine?

2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine has a molecular weight of 3631.13 g/mol, XLogP of 51.75, 7 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-methylnaphthalene;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-methoxy-7-methylnaphthalene;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine is sourced from PubChem (CID 172917017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).