2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

C15H17ClN2O2 — CID 83001192

IUPAC2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H17ClN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3
InChIKeyPWZXSVGFVHCNCO-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.55
Rot. Bonds5

About 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 83001192) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
PubChem CID83001192
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H17ClN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3
InChIKeyPWZXSVGFVHCNCO-UHFFFAOYSA-N
XLogP3.55
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
1-N-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
4-bromo-2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 65343289
2-[(4-chlorophenyl)methoxy]-4,5-dimethoxyaniline
CID 83008379
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259169
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115468478
2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 15680100

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (CID 83001192) is 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is PWZXSVGFVHCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 292.77 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 83001192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).