N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine

C16H19ClN2 — CID 54807261

IUPACN-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNCc2ccccc2)cc1Cl
InChIInChI=1S/C16H19ClN2/c1-13-7-8-15(11-16(13)17)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18-19H,9-10,12H2,1H3
InChIKeyGTXQZKNLODGNDU-UHFFFAOYSA-N
MW274.80 g/mol
LogP3.85
Rot. Bonds6

About N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine

N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine (PubChem CID 54807261) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
PubChem CID54807261
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC NameN-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNCc2ccccc2)cc1Cl
InChIInChI=1S/C16H19ClN2/c1-13-7-8-15(11-16(13)17)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18-19H,9-10,12H2,1H3
InChIKeyGTXQZKNLODGNDU-UHFFFAOYSA-N
XLogP3.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-chloro-4-methylaniline
CID 18778604
N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810118
N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
CID 70963511
N-(3-chloro-4-methylphenyl)-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 54809574
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546566
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine (CID 54807261) is N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine is Cc1ccc(NCCNCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
The InChIKey is GTXQZKNLODGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-13-7-8-15(11-16(13)17)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18-19H,9-10,12H2,1H3.
What are the key properties of N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine?
N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine has a molecular weight of 274.80 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54807261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).