4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid

C12H15ClN2O3 — CID 65228370

IUPAC4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyYICDXQOKBPBSAL-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.96
Rot. Bonds5

About 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid

4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid (PubChem CID 65228370) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
PubChem CID65228370
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
SMILESCCC(CN)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyYICDXQOKBPBSAL-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
CID 81089429
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
2-(aminomethyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
CID 65225936
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
2-(aminomethyl)-N-(2-chloro-4-iodophenyl)-4,4-dimethylpentanamide
CID 107471421
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid?
The IUPAC name of 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid (CID 65228370) is 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid is CCC(CN)C(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid?
The InChIKey is YICDXQOKBPBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-7(6-14)11(16)15-10-4-3-8(12(17)18)5-9(10)13/h3-5,7H,2,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid?
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid is sourced from PubChem (CID 65228370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).