2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine

C15H25ClN2 — CID 104721876

IUPAC2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine
SMILESCc1ccc(NC(C)(CN)CCC(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-11(2)7-8-15(4,10-17)18-13-6-5-12(3)14(16)9-13/h5-6,9,11,18H,7-8,10,17H2,1-4H3
InChIKeyIXNJVYQCMIZGFL-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.21
Rot. Bonds6

About 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine

2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine (PubChem CID 104721876) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine
PubChem CID104721876
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine
SMILESCc1ccc(NC(C)(CN)CCC(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-11(2)7-8-15(4,10-17)18-13-6-5-12(3)14(16)9-13/h5-6,9,11,18H,7-8,10,17H2,1-4H3
InChIKeyIXNJVYQCMIZGFL-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine (CID 104721876) is 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine is Cc1ccc(NC(C)(CN)CCC(C)C)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine?
The InChIKey is IXNJVYQCMIZGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-11(2)7-8-15(4,10-17)18-13-6-5-12(3)14(16)9-13/h5-6,9,11,18H,7-8,10,17H2,1-4H3.
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine?
2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine has a molecular weight of 268.83 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine is sourced from PubChem (CID 104721876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).