1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine

C13H21ClN2 — CID 83951009

IUPAC1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
SMILESCCCCC(N)CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-5-11(15)9-16-12-7-6-10(2)13(14)8-12/h6-8,11,16H,3-5,9,15H2,1-2H3
InChIKeyWAOKGWWTCKATCC-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.58
Rot. Bonds6

About 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine

1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine (PubChem CID 83951009) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
PubChem CID83951009
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
SMILESCCCCC(N)CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-5-11(15)9-16-12-7-6-10(2)13(14)8-12/h6-8,11,16H,3-5,9,15H2,1-2H3
InChIKeyWAOKGWWTCKATCC-UHFFFAOYSA-N
XLogP3.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine (CID 83951009) is 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine is CCCCC(N)CNc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine?
The InChIKey is WAOKGWWTCKATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-3-4-5-11(15)9-16-12-7-6-10(2)13(14)8-12/h6-8,11,16H,3-5,9,15H2,1-2H3.
What are the key properties of 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine?
1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine is sourced from PubChem (CID 83951009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).