2-chloro-4-[(cyclopropylamino)methyl]benzoic acid

C11H12ClNO2 — CID 117219988

IUPAC2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C11H12ClNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13H,2-3,6H2,(H,14,15)
InChIKeyHMDHPTCRAKPRNR-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid

2-chloro-4-[(cyclopropylamino)methyl]benzoic acid (PubChem CID 117219988) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
PubChem CID117219988
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C11H12ClNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13H,2-3,6H2,(H,14,15)
InChIKeyHMDHPTCRAKPRNR-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
4-N-[(3,4-dichlorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313670
2-[4-[(4-bromo-3-chlorophenyl)methylamino]piperidin-1-yl]acetamide
CID 103581535
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
[4-[(3-chloro-4-methylphenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 106816549
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221551
N-[(3,4-dichlorophenyl)methyl]cyclooctanamine;hydrochloride
CID 17331622
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid (CID 117219988) is 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid?
The InChIKey is HMDHPTCRAKPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13H,2-3,6H2,(H,14,15).
What are the key properties of 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid?
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(cyclopropylamino)methyl]benzoic acid is sourced from PubChem (CID 117219988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).