2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride

C9H11Cl2NO — CID 20526930

IUPAC2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride
SMILESCl.NCc1ccccc1CC(=O)Cl
InChIInChI=1S/C9H10ClNO.ClH/c10-9(12)5-7-3-1-2-4-8(7)6-11;/h1-4H,5-6,11H2;1H
InChIKeyKKESKPNCZQEAOM-UHFFFAOYSA-N
MW220.10 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride

2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride (PubChem CID 20526930) has the molecular formula C9H11Cl2NO and a molecular weight of 220.10 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride
PubChem CID20526930
Molecular FormulaC9H11Cl2NO
Molecular Weight220.10 g/mol
Exact Mass219.02
IUPAC Name2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride
SMILESCl.NCc1ccccc1CC(=O)Cl
InChIInChI=1S/C9H10ClNO.ClH/c10-9(12)5-7-3-1-2-4-8(7)6-11;/h1-4H,5-6,11H2;1H
InChIKeyKKESKPNCZQEAOM-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride (CID 20526930) is 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride is Cl.NCc1ccccc1CC(=O)Cl.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride?
The InChIKey is KKESKPNCZQEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO.ClH/c10-9(12)5-7-3-1-2-4-8(7)6-11;/h1-4H,5-6,11H2;1H.
What are the key properties of 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride?
2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride has a molecular weight of 220.10 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]acetyl chloride;hydrochloride is sourced from PubChem (CID 20526930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).