2-(1-amino-3-chloropropyl)benzoic acid

C10H12ClNO2 — CID 24835038

IUPAC2-(1-amino-3-chloropropyl)benzoic acid
SMILESNC(CCCl)c1ccccc1C(=O)O
InChIInChI=1S/C10H12ClNO2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyNULWUVQNJNPAIW-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.01
Rot. Bonds4

About 2-(1-amino-3-chloropropyl)benzoic acid

2-(1-amino-3-chloropropyl)benzoic acid (PubChem CID 24835038) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(1-amino-3-chloropropyl)benzoic acid.

Molecular Properties

Compound Name2-(1-amino-3-chloropropyl)benzoic acid
PubChem CID24835038
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(1-amino-3-chloropropyl)benzoic acid
SMILESNC(CCCl)c1ccccc1C(=O)O
InChIInChI=1S/C10H12ClNO2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyNULWUVQNJNPAIW-UHFFFAOYSA-N
XLogP2.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-chloropropyl)benzoic acid?
The IUPAC name of 2-(1-amino-3-chloropropyl)benzoic acid (CID 24835038) is 2-(1-amino-3-chloropropyl)benzoic acid.
What is the SMILES notation for 2-(1-amino-3-chloropropyl)benzoic acid?
The canonical SMILES for 2-(1-amino-3-chloropropyl)benzoic acid is NC(CCCl)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-amino-3-chloropropyl)benzoic acid?
The InChIKey is NULWUVQNJNPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,12H2,(H,13,14).
What are the key properties of 2-(1-amino-3-chloropropyl)benzoic acid?
2-(1-amino-3-chloropropyl)benzoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-chloropropyl)benzoic acid is sourced from PubChem (CID 24835038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).