5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid

C17H24BrNO2 — CID 122121818

IUPAC5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC1(c2cccc(Br)c2)CCCCC1
InChIInChI=1S/C17H24BrNO2/c18-15-8-6-7-14(13-15)17(10-3-1-4-11-17)19-12-5-2-9-16(20)21/h6-8,13,19H,1-5,9-12H2,(H,20,21)
InChIKeyNXMFQGWNOWAOAX-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.45
Rot. Bonds7

About 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid

5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid (PubChem CID 122121818) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
PubChem CID122121818
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC1(c2cccc(Br)c2)CCCCC1
InChIInChI=1S/C17H24BrNO2/c18-15-8-6-7-14(13-15)17(10-3-1-4-11-17)19-12-5-2-9-16(20)21/h6-8,13,19H,1-5,9-12H2,(H,20,21)
InChIKeyNXMFQGWNOWAOAX-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[1-(3-bromophenyl)cyclobutyl]heptanamide;hydrochloride
CID 119744837
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
2-[(1-phenylcyclohexyl)amino]acetic acid;hydrochloride
CID 175015594
4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023166
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 70332646
2-[2-[[1-(3-methylphenyl)cyclopentyl]amino]ethylsulfonyl]acetic acid
CID 122099711
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
CID 142242094
4-oxo-4-[(1-phenylcyclohexyl)amino]butanoic acid
CID 110465792
2-[[1-(4-bromophenyl)cyclobutyl]amino]acetic acid;hydrochloride
CID 119033400

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid (CID 122121818) is 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid is O=C(O)CCCCNC1(c2cccc(Br)c2)CCCCC1.
What is the InChIKey of 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid?
The InChIKey is NXMFQGWNOWAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c18-15-8-6-7-14(13-15)17(10-3-1-4-11-17)19-12-5-2-9-16(20)21/h6-8,13,19H,1-5,9-12H2,(H,20,21).
What are the key properties of 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid?
5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid has a molecular weight of 354.29 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid is sourced from PubChem (CID 122121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).