3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid

C16H22ClNO2 — CID 65066383

IUPAC3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
SMILESCCC(NC1CCCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-2-15(11-5-3-7-13(17)9-11)18-14-8-4-6-12(10-14)16(19)20/h3,5,7,9,12,14-15,18H,2,4,6,8,10H2,1H3,(H,19,20)
InChIKeyCAVQZSAPRWQPQK-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.02
Rot. Bonds5

About 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid

3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid (PubChem CID 65066383) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
PubChem CID65066383
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
SMILESCCC(NC1CCCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-2-15(11-5-3-7-13(17)9-11)18-14-8-4-6-12(10-14)16(19)20/h3,5,7,9,12,14-15,18H,2,4,6,8,10H2,1H3,(H,19,20)
InChIKeyCAVQZSAPRWQPQK-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-chlorophenyl)propylamino]cyclohexan-1-ol
CID 43751330
N-[1-(3-chlorophenyl)propyl]thian-3-amine
CID 62873445
N-[1-(3-chlorophenyl)propyl]cyclopent-3-en-1-amine
CID 115728338
ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
CID 104881605
4-N-[1-(3-chlorophenyl)propyl]cyclohexane-1,4-diamine
CID 62314574
N-[1-(3-chlorophenyl)propyl]-1-methylpiperidin-4-amine
CID 43373395
2-[1-(3-chlorophenyl)propylamino]cyclohexan-1-ol
CID 62365100
N-[1-(3-chlorophenyl)propyl]-2,5-dimethylcyclohexan-1-amine
CID 64762199
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
2-[1-(3-chlorophenyl)propylamino]-N-cyclopropylpropanamide
CID 112551799
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
N-[1-(3-chlorophenyl)propyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 115998685

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid (CID 65066383) is 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid is CCC(NC1CCCC(C(=O)O)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CAVQZSAPRWQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-15(11-5-3-7-13(17)9-11)18-14-8-4-6-12(10-14)16(19)20/h3,5,7,9,12,14-15,18H,2,4,6,8,10H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid?
3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65066383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).