3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine

C15H17ClN2 — CID 63078168

IUPAC3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2/c1-11-14(17)3-2-4-15(11)18-10-9-12-5-7-13(16)8-6-12/h2-8,18H,9-10,17H2,1H3
InChIKeySOXWVXOWKUZTLV-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.89
Rot. Bonds4

About 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine

3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine (PubChem CID 63078168) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
PubChem CID63078168
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2/c1-11-14(17)3-2-4-15(11)18-10-9-12-5-7-13(16)8-6-12/h2-8,18H,9-10,17H2,1H3
InChIKeySOXWVXOWKUZTLV-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.89
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

3-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 63076753
4-[2-(3-amino-2-methylanilino)ethyl]phenol
CID 55146611
1-N-[2-(4-chlorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 61380758
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
N-[2-(4-chlorophenyl)ethyl]naphthalen-1-amine
CID 54795955
N-[2-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 54798222
2-N-[2-(4-ethylphenyl)ethyl]benzene-1,2-diamine
CID 115124545
2-methyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-diamine
CID 55146226
4-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 61380702
4-chloro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 115468497
2-N-[2-(3,4-dimethylphenyl)ethyl]benzene-1,2-diamine
CID 115124548
4-(3-amino-2-methylanilino)butan-2-ol
CID 64928447

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine (CID 63078168) is 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine is Cc1c(N)cccc1NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine?
The InChIKey is SOXWVXOWKUZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-11-14(17)3-2-4-15(11)18-10-9-12-5-7-13(16)8-6-12/h2-8,18H,9-10,17H2,1H3.
What are the key properties of 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine?
3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine has a molecular weight of 260.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 63078168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).