1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine

C94H108ClN13O4 — CID 161400004

IUPAC1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
SMILESCC.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1ccc2[nH]nc(N)c2c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/2C10H10N2.C9H11N.C8H9N3.C8H8N2O.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl.C2H6/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;1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)11-10-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-6-3-2-4-7(5-6)8(9)10;2*1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-2/h2*2-6H,1H3,(H2,11,12);3-6,10H,1-2H3;2-4H,1H3,(H3,9,10,11);2-4H,1H3,(H2,9,10);2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;1-2H3/b;;10-8+;;;;;;;;;
InChIKeyVUCNBKCWLKDCAU-QKHNSVRUSA-N
MW1519.44 g/mol
LogP21.90
Rot. Bonds5

About 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine

1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine (PubChem CID 161400004) has the molecular formula C94H108ClN13O4 and a molecular weight of 1519.44 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
PubChem CID161400004
Molecular FormulaC94H108ClN13O4
Molecular Weight1519.44 g/mol
Exact Mass1517.83
IUPAC Name1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
SMILESCC.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1ccc2[nH]nc(N)c2c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/2C10H10N2.C9H11N.C8H9N3.C8H8N2O.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl.C2H6/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;1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)11-10-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-6-3-2-4-7(5-6)8(9)10;2*1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-2/h2*2-6H,1H3,(H2,11,12);3-6,10H,1-2H3;2-4H,1H3,(H3,9,10,11);2-4H,1H3,(H2,9,10);2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;1-2H3/b;;10-8+;;;;;;;;;
InChIKeyVUCNBKCWLKDCAU-QKHNSVRUSA-N
XLogP21.90
TPSA319.78 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.44
LogP ≤ 521.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine with MolForge

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Related Compounds

(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;7-methylisoquinolin-1-amine;3-(4-methylphenyl)-1,4-dihydropyrazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine
CID 157252243
1-chloro-3-methylbenzene;bis(1-methoxy-4-methylbenzene);4-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
CID 158006793
(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;7-methylisoquinolin-1-amine;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine
CID 158044233
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The IUPAC name of 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine (CID 161400004) is 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine.
What is the SMILES notation for 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The canonical SMILES for 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine is CC.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1ccc2[nH]nc(N)c2c1.Cc1ccc2c(N)nccc2c1.Cc1ccc2ccnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.[H]/N=C(\C)c1cccc(C)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The InChIKey is VUCNBKCWLKDCAU-QKHNSVRUSA-N. The full InChI is InChI=1S/2C10H10N2.C9H11N.C8H9N3.C8H8N2O.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl.C2H6/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;1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)11-10-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-6-3-2-4-7(5-6)8(9)10;2*1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-2/h2*2-6H,1H3,(H2,11,12);3-6,10H,1-2H3;2-4H,1H3,(H3,9,10,11);2-4H,1H3,(H2,9,10);2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;1-2H3/b;;10-8+;;;;;;;;;.
What are the key properties of 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine has a molecular weight of 1519.44 g/mol, XLogP of 21.90, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;ethane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;5-methyl-1,2-benzoxazol-3-amine;5-methyl-1H-indazol-3-amine;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine is sourced from PubChem (CID 161400004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).