N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine

C17H21ClN2O — CID 54810118

IUPACN'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(CNCCNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O/c1-13-3-6-15(11-17(13)18)20-10-9-19-12-14-4-7-16(21-2)8-5-14/h3-8,11,19-20H,9-10,12H2,1-2H3
InChIKeyWVQWFIUXKGQXIR-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.86
Rot. Bonds7

About N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine

N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 54810118) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID54810118
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(CNCCNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O/c1-13-3-6-15(11-17(13)18)20-10-9-19-12-14-4-7-16(21-2)8-5-14/h3-8,11,19-20H,9-10,12H2,1-2H3
InChIKeyWVQWFIUXKGQXIR-UHFFFAOYSA-N
XLogP3.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 54807261
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
N-(3-chloro-4-methylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963073
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 126117644
3-chloro-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4-methylaniline
CID 82893507
N-[(3-chloro-4-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 106816044
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
CID 54797958
N'-(4-heptoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54808448
N'-tert-butyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54807228

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine (CID 54810118) is N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine is COc1ccc(CNCCNc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is WVQWFIUXKGQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-13-3-6-15(11-17(13)18)20-10-9-19-12-14-4-7-16(21-2)8-5-14/h3-8,11,19-20H,9-10,12H2,1-2H3.
What are the key properties of N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine?
N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 304.82 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 54810118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).