4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid

C14H19NO3 — CID 117220016

IUPAC4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC2CCCC2)ccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-18-13-8-10(6-7-12(13)14(16)17)9-15-11-4-2-3-5-11/h6-8,11,15H,2-5,9H2,1H3,(H,16,17)
InChIKeyMISNJOAUZHTVFJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.43
Rot. Bonds5

About 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid

4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid (PubChem CID 117220016) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
PubChem CID117220016
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC2CCCC2)ccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-18-13-8-10(6-7-12(13)14(16)17)9-15-11-4-2-3-5-11/h6-8,11,15H,2-5,9H2,1H3,(H,16,17)
InChIKeyMISNJOAUZHTVFJ-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
methyl 2-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]acetate
CID 60881875
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999
4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid (CID 117220016) is 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid is COc1cc(CNC2CCCC2)ccc1C(=O)O.
What is the InChIKey of 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid?
The InChIKey is MISNJOAUZHTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-13-8-10(6-7-12(13)14(16)17)9-15-11-4-2-3-5-11/h6-8,11,15H,2-5,9H2,1H3,(H,16,17).
What are the key properties of 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid?
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 117220016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).