1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine

C56H65ClN4O3 — CID 159750052

IUPAC1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
SMILESCOc1ccc(C)cc1.COc1cccc(C)c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C9H11N.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl/c1-7-4-3-5-9(6-7)8(2)10;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/h3-6,10H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3/b10-8+;;;;;;
InChIKeyNDNREZAJBXVFQH-PLIGVPFOSA-N
MW877.61 g/mol
LogP13.45
Rot. Bonds5

About 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine

1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine (PubChem CID 159750052) has the molecular formula C56H65ClN4O3 and a molecular weight of 877.61 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
PubChem CID159750052
Molecular FormulaC56H65ClN4O3
Molecular Weight877.61 g/mol
Exact Mass876.47
IUPAC Name1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine
SMILESCOc1ccc(C)cc1.COc1cccc(C)c1.Cc1cccc(C#N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C9H11N.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl/c1-7-4-3-5-9(6-7)8(2)10;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/h3-6,10H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3/b10-8+;;;;;;
InChIKeyNDNREZAJBXVFQH-PLIGVPFOSA-N
XLogP13.45
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.61
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 175391276
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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acetic acid;(3-chlorophenyl)methanamine
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N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)
CID 165081490
1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone
CID 161237326
1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-3-[(2-methylpropan-2-yl)oxy]benzene;tris(1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene);(2-methylpropan-2-yl)oxybenzene;4-[(2-methylpropan-2-yl)oxy]benzonitrile;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 161076816
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
1-(3-chloro-5-methylphenyl)-2-(3-methoxyphenyl)ethanone
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CID 24725720

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The IUPAC name of 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine (CID 159750052) is 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine.
What is the SMILES notation for 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The canonical SMILES for 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine is COc1ccc(C)cc1.COc1cccc(C)c1.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;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
The InChIKey is NDNREZAJBXVFQH-PLIGVPFOSA-N. The full InChI is InChI=1S/C9H11N.C8H9NO.C8H11N.C8H7N.2C8H10O.C7H7Cl/c1-7-4-3-5-9(6-7)8(2)10;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/h3-6,10H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,6,9H2,1H3;2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3/b10-8+;;;;;;.
What are the key properties of 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine?
1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine has a molecular weight of 877.61 g/mol, XLogP of 13.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzamide;3-methylbenzonitrile;1-(3-methylphenyl)ethanimine;(3-methylphenyl)methanamine is sourced from PubChem (CID 159750052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).