2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine

C19H30ClN — CID 138640679

IUPAC2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine
SMILESCCCCCCc1cc(C2CCCCCC2N)ccc1Cl
InChIInChI=1S/C19H30ClN/c1-2-3-4-6-9-16-14-15(12-13-18(16)20)17-10-7-5-8-11-19(17)21/h12-14,17,19H,2-11,21H2,1H3
InChIKeyIAQCVHFMVZSPJB-UHFFFAOYSA-N
MW307.91 g/mol
LogP5.84
Rot. Bonds6

About 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine

2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine (PubChem CID 138640679) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine
PubChem CID138640679
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC Name2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine
SMILESCCCCCCc1cc(C2CCCCCC2N)ccc1Cl
InChIInChI=1S/C19H30ClN/c1-2-3-4-6-9-16-14-15(12-13-18(16)20)17-10-7-5-8-11-19(17)21/h12-14,17,19H,2-11,21H2,1H3
InChIKeyIAQCVHFMVZSPJB-UHFFFAOYSA-N
XLogP5.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane
CID 126538025
2-(3-chloro-4-methylphenyl)cyclopentan-1-amine
CID 103852573
1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
CID 170020747
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
cis-(1R,2R)-2-(4-chlorophenyl)cyclopentan-1-amine
CID 11095547
2-(4-ethylphenyl)cyclopentan-1-amine
CID 62605664
2-(4-ethoxyphenyl)cyclohexan-1-amine
CID 62800786
2-(3,4-diethoxyphenyl)cyclopentan-1-amine
CID 62802273
2,4-dibutyl-1-chlorobenzene
CID 18417644
3-chloro-4-hexylaniline
CID 139793989
[2-(3-chloro-4-methylphenyl)cycloheptyl]methanamine
CID 107561112
2-(3,4-dichlorophenyl)-N-ethylcycloheptan-1-amine
CID 55197274

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine?
The IUPAC name of 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine (CID 138640679) is 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine.
What is the SMILES notation for 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine?
The canonical SMILES for 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine is CCCCCCc1cc(C2CCCCCC2N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine?
The InChIKey is IAQCVHFMVZSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN/c1-2-3-4-6-9-16-14-15(12-13-18(16)20)17-10-7-5-8-11-19(17)21/h12-14,17,19H,2-11,21H2,1H3.
What are the key properties of 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine?
2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine is sourced from PubChem (CID 138640679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).