4-(N-chloroanilino)butanoic acid

C10H12ClNO2 — CID 175293353

IUPAC4-(N-chloroanilino)butanoic acid
SMILESO=C(O)CCCN(Cl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c11-12(8-4-7-10(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKeySUXPLMYGZPCAFR-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.51
Rot. Bonds5

About 4-(N-chloroanilino)butanoic acid

4-(N-chloroanilino)butanoic acid (PubChem CID 175293353) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 4-(N-chloroanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-chloroanilino)butanoic acid
PubChem CID175293353
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name4-(N-chloroanilino)butanoic acid
SMILESO=C(O)CCCN(Cl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c11-12(8-4-7-10(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKeySUXPLMYGZPCAFR-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethylanilino)butanoic acid
CID 11390560
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
CID 65478869
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240
9-(N-benzoylanilino)nonanoic acid
CID 10066664
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931

Frequently Asked Questions

What is the IUPAC name of 4-(N-chloroanilino)butanoic acid?
The IUPAC name of 4-(N-chloroanilino)butanoic acid (CID 175293353) is 4-(N-chloroanilino)butanoic acid.
What is the SMILES notation for 4-(N-chloroanilino)butanoic acid?
The canonical SMILES for 4-(N-chloroanilino)butanoic acid is O=C(O)CCCN(Cl)c1ccccc1.
What is the InChIKey of 4-(N-chloroanilino)butanoic acid?
The InChIKey is SUXPLMYGZPCAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-12(8-4-7-10(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14).
What are the key properties of 4-(N-chloroanilino)butanoic acid?
4-(N-chloroanilino)butanoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-chloroanilino)butanoic acid is sourced from PubChem (CID 175293353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).