2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine

C177H209Cl2F4N33O5 — CID 158627954

About 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine

2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine (PubChem CID 158627954) has the molecular formula C177H209Cl2F4N33O5 and a molecular weight of 3025.74 g/mol. Its IUPAC name is 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine
• PubChem CID: 158627954
• Molecular Formula: C177H209Cl2F4N33O5
• Molecular Weight: 3025.74 g/mol
• Exact Mass: 3022.64
• IUPAC Name: 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine
• SMILES: COc1ccc(C)c(CN)c1.COc1ccc(C)cc1.COc1ccc(CN)c(C)c1.COc1cccc(C)c1.Cc1c(F)cccc1CN.Cc1cc(F)ccc1CN.Cc1ccc(CN)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(F)cc1CN.Cc1ccc(N)c(Cl)c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2c(N)ncnc2c1.Cc1ccc2c(N)nnc(N)c2c1.Cc1ccc2c(N)nncc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2cnnc(N)c2c1.Cc1ccc2ncnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(CN)c1.Cc1cccc(F)c1CN.Cc1ccccc1CN
• InChI: InChI=1S/2C10H10N2.C9H10N4.4C9H9N3.2C9H13NO.4C8H10FN.C8H8N2O.3C8H11N.2C8H10O.2C7H8ClN/c1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-5-2-3-6-7(4-5)9(11)13-12-8(6)10;1-6-2-3-8-7(4-6)9(10)12-5-11-8;1-6-2-3-8-7(4-6)5-11-12-9(8)10;1-6-2-3-7-8(4-6)11-5-12-9(7)10;1-6-2-3-7-5-11-12-9(10)8(7)4-6;1-7-5-9(11-2)4-3-8(7)6-10;1-7-3-4-9(11-2)5-8(7)6-10;1-6-4-8(9)3-2-7(6)5-10;1-6-2-3-8(9)4-7(6)5-10;1-6-7(5-10)3-2-4-8(6)9;1-6-3-2-4-8(9)7(6)5-10;1-5-2-3-7-6(4-5)8(9)10-11-7;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5/h2*2-6H,1H3,(H2,11,12);2-4H,1H3,(H2,10,12)(H2,11,13);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2*3-5H,6,10H2,1-2H3;4*2-4H,5,10H2,1H3;2-4H,1H3,(H2,9,10);3*2-5H,6,9H2,1H3;2*3-6H,1-2H3;2*2-4H,9H2,1H3
• InChIKey: HYVDMGKUFJCEQH-UHFFFAOYSA-N
• XLogP: 35.28
• TPSA: 738.03 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3025.74
LogP ≤ 5	35.28
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine?

The IUPAC name of 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine (CID 158627954) is 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine.

What is the SMILES notation for 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine?

The canonical SMILES for 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine is COc1ccc(C)c(CN)c1.COc1ccc(C)cc1.COc1ccc(CN)c(C)c1.COc1cccc(C)c1.Cc1c(F)cccc1CN.Cc1cc(F)ccc1CN.Cc1ccc(CN)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(F)cc1CN.Cc1ccc(N)c(Cl)c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2c(N)ncnc2c1.Cc1ccc2c(N)nnc(N)c2c1.Cc1ccc2c(N)nncc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2cnnc(N)c2c1.Cc1ccc2ncnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(CN)c1.Cc1cccc(F)c1CN.Cc1ccccc1CN.

What is the InChIKey of 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine?

The InChIKey is HYVDMGKUFJCEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N2.C9H10N4.4C9H9N3.2C9H13NO.4C8H10FN.C8H8N2O.3C8H11N.2C8H10O.2C7H8ClN/c1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-5-2-3-6-7(4-5)9(11)13-12-8(6)10;1-6-2-3-8-7(4-6)9(10)12-5-11-8;1-6-2-3-8-7(4-6)5-11-12-9(8)10;1-6-2-3-7-8(4-6)11-5-12-9(7)10;1-6-2-3-7-5-11-12-9(10)8(7)4-6;1-7-5-9(11-2)4-3-8(7)6-10;1-7-3-4-9(11-2)5-8(7)6-10;1-6-4-8(9)3-2-7(6)5-10;1-6-2-3-8(9)4-7(6)5-10;1-6-7(5-10)3-2-4-8(6)9;1-6-3-2-4-8(9)7(6)5-10;1-5-2-3-7-6(4-5)8(9)10-11-7;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5/h2*2-6H,1H3,(H2,11,12);2-4H,1H3,(H2,10,12)(H2,11,13);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H2,10,12);2*3-5H,6,10H2,1-2H3;4*2-4H,5,10H2,1H3;2-4H,1H3,(H2,9,10);3*2-5H,6,9H2,1H3;2*3-6H,1-2H3;2*2-4H,9H2,1H3.

What are the key properties of 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine?

2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine has a molecular weight of 3025.74 g/mol, XLogP of 35.28, 13 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methylaniline;2-chloro-5-methylaniline;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;5-methyl-1,2-benzoxazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine is sourced from PubChem (CID 158627954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).