3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine

C15H17ClN2 — CID 112647468

IUPAC3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC(C)c2ccccc2Cl)c1
InChIInChI=1S/C15H17ClN2/c1-10-7-12(17)9-13(8-10)18-11(2)14-5-3-4-6-15(14)16/h3-9,11,18H,17H2,1-2H3
InChIKeyHTWQVWHHOGHKSO-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.40
Rot. Bonds3

About 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine

3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine (PubChem CID 112647468) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine
PubChem CID112647468
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC(C)c2ccccc2Cl)c1
InChIInChI=1S/C15H17ClN2/c1-10-7-12(17)9-13(8-10)18-11(2)14-5-3-4-6-15(14)16/h3-9,11,18H,17H2,1-2H3
InChIKeyHTWQVWHHOGHKSO-UHFFFAOYSA-N
XLogP4.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(2-chlorophenyl)ethyl]-4-methylbenzene-1,3-diamine
CID 55132685
N-[(1R)-1-(2-chlorophenyl)ethyl]pyridin-4-amine
CID 141011393
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709
N-[1-(2-ethoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43104673
N-[1-(2-chlorophenyl)ethyl]-3-iodoaniline
CID 43088325
6-bromo-N-[1-(2-chlorophenyl)ethyl]pyridin-3-amine
CID 113228015
N-[1-(2,3-dichlorophenyl)ethyl]-3-methylaniline
CID 114079472
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]benzamide
CID 28650557
(1R)-1-(2-chlorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81375595
N-[1-(2-chlorophenyl)ethyl]-4-pyrrolidin-1-ylaniline
CID 43226933
N-[1-(2-chlorophenyl)ethyl]-3-methoxyaniline
CID 43179240

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine (CID 112647468) is 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NC(C)c2ccccc2Cl)c1.
What is the InChIKey of 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine?
The InChIKey is HTWQVWHHOGHKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-10-7-12(17)9-13(8-10)18-11(2)14-5-3-4-6-15(14)16/h3-9,11,18H,17H2,1-2H3.
What are the key properties of 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine?
3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine has a molecular weight of 260.77 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(2-chlorophenyl)ethyl]-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).