2-chloro-5-[(cyclopentylamino)methyl]benzoic acid

C13H16ClNO2 — CID 117221558

IUPAC2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
SMILESO=C(O)c1cc(CNC2CCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c14-12-6-5-9(7-11(12)13(16)17)8-15-10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,16,17)
InChIKeyDCENCVCFWFWQNS-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid

2-chloro-5-[(cyclopentylamino)methyl]benzoic acid (PubChem CID 117221558) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
PubChem CID117221558
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
SMILESO=C(O)c1cc(CNC2CCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c14-12-6-5-9(7-11(12)13(16)17)8-15-10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,16,17)
InChIKeyDCENCVCFWFWQNS-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221551
N-[(3,4-dichlorophenyl)methyl]cyclooctanamine;hydrochloride
CID 17331622
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
2-chloro-5-[[2-(cyclopentylamino)acetyl]amino]benzoic acid
CID 60851750
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid (CID 117221558) is 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid is O=C(O)c1cc(CNC2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid?
The InChIKey is DCENCVCFWFWQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-6-5-9(7-11(12)13(16)17)8-15-10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,16,17).
What are the key properties of 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid?
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(cyclopentylamino)methyl]benzoic acid is sourced from PubChem (CID 117221558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).