1-chloro-2-(4-methylphenyl)hexan-1-amine

C13H20ClN — CID 70432186

IUPAC1-chloro-2-(4-methylphenyl)hexan-1-amine
SMILESCCCCC(c1ccc(C)cc1)C(N)Cl
InChIInChI=1S/C13H20ClN/c1-3-4-5-12(13(14)15)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,15H2,1-2H3
InChIKeyLRGZSHOJQZFILF-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.79
Rot. Bonds5

About 1-chloro-2-(4-methylphenyl)hexan-1-amine

1-chloro-2-(4-methylphenyl)hexan-1-amine (PubChem CID 70432186) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-chloro-2-(4-methylphenyl)hexan-1-amine.

Molecular Properties

Compound Name1-chloro-2-(4-methylphenyl)hexan-1-amine
PubChem CID70432186
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-chloro-2-(4-methylphenyl)hexan-1-amine
SMILESCCCCC(c1ccc(C)cc1)C(N)Cl
InChIInChI=1S/C13H20ClN/c1-3-4-5-12(13(14)15)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,15H2,1-2H3
InChIKeyLRGZSHOJQZFILF-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-methylphenyl)hexan-1-amine?
The IUPAC name of 1-chloro-2-(4-methylphenyl)hexan-1-amine (CID 70432186) is 1-chloro-2-(4-methylphenyl)hexan-1-amine.
What is the SMILES notation for 1-chloro-2-(4-methylphenyl)hexan-1-amine?
The canonical SMILES for 1-chloro-2-(4-methylphenyl)hexan-1-amine is CCCCC(c1ccc(C)cc1)C(N)Cl.
What is the InChIKey of 1-chloro-2-(4-methylphenyl)hexan-1-amine?
The InChIKey is LRGZSHOJQZFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-4-5-12(13(14)15)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,15H2,1-2H3.
What are the key properties of 1-chloro-2-(4-methylphenyl)hexan-1-amine?
1-chloro-2-(4-methylphenyl)hexan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-methylphenyl)hexan-1-amine is sourced from PubChem (CID 70432186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).