3-(3-amino-4-chlorophenyl)hexanoic acid

C12H16ClNO2 — CID 67216299

IUPAC3-(3-amino-4-chlorophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H16ClNO2/c1-2-3-8(7-12(15)16)9-4-5-10(13)11(14)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyAOFOVHWNWKMVGM-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.28
Rot. Bonds5

About 3-(3-amino-4-chlorophenyl)hexanoic acid

3-(3-amino-4-chlorophenyl)hexanoic acid (PubChem CID 67216299) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)hexanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)hexanoic acid
PubChem CID67216299
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(3-amino-4-chlorophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H16ClNO2/c1-2-3-8(7-12(15)16)9-4-5-10(13)11(14)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyAOFOVHWNWKMVGM-UHFFFAOYSA-N
XLogP3.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
3-(4-methylphenyl)hexanoic acid
CID 23456891
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
CID 67215463
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)hexanoic acid?
The IUPAC name of 3-(3-amino-4-chlorophenyl)hexanoic acid (CID 67216299) is 3-(3-amino-4-chlorophenyl)hexanoic acid.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)hexanoic acid?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)hexanoic acid is CCCC(CC(=O)O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)hexanoic acid?
The InChIKey is AOFOVHWNWKMVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-3-8(7-12(15)16)9-4-5-10(13)11(14)6-9/h4-6,8H,2-3,7,14H2,1H3,(H,15,16).
What are the key properties of 3-(3-amino-4-chlorophenyl)hexanoic acid?
3-(3-amino-4-chlorophenyl)hexanoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)hexanoic acid is sourced from PubChem (CID 67216299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).