[2,3-bis(2-chloroethyl)phenyl]methanamine

C11H15Cl2N — CID 67762306

IUPAC[2,3-bis(2-chloroethyl)phenyl]methanamine
SMILESNCc1cccc(CCCl)c1CCCl
InChIInChI=1S/C11H15Cl2N/c12-6-4-9-2-1-3-10(8-14)11(9)5-7-13/h1-3H,4-8,14H2
InChIKeyBIYGZMNYACZYMN-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.71
Rot. Bonds5

About [2,3-bis(2-chloroethyl)phenyl]methanamine

[2,3-bis(2-chloroethyl)phenyl]methanamine (PubChem CID 67762306) has the molecular formula C11H15Cl2N and a molecular weight of 232.15 g/mol. Its IUPAC name is [2,3-bis(2-chloroethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2,3-bis(2-chloroethyl)phenyl]methanamine
PubChem CID67762306
Molecular FormulaC11H15Cl2N
Molecular Weight232.15 g/mol
Exact Mass231.06
IUPAC Name[2,3-bis(2-chloroethyl)phenyl]methanamine
SMILESNCc1cccc(CCCl)c1CCCl
InChIInChI=1S/C11H15Cl2N/c12-6-4-9-2-1-3-10(8-14)11(9)5-7-13/h1-3H,4-8,14H2
InChIKeyBIYGZMNYACZYMN-UHFFFAOYSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2,3-bis(2-chloroethyl)phenyl]methanamine 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 [2,3-bis(2-chloroethyl)phenyl]methanamine?
The IUPAC name of [2,3-bis(2-chloroethyl)phenyl]methanamine (CID 67762306) is [2,3-bis(2-chloroethyl)phenyl]methanamine.
What is the SMILES notation for [2,3-bis(2-chloroethyl)phenyl]methanamine?
The canonical SMILES for [2,3-bis(2-chloroethyl)phenyl]methanamine is NCc1cccc(CCCl)c1CCCl.
What is the InChIKey of [2,3-bis(2-chloroethyl)phenyl]methanamine?
The InChIKey is BIYGZMNYACZYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N/c12-6-4-9-2-1-3-10(8-14)11(9)5-7-13/h1-3H,4-8,14H2.
What are the key properties of [2,3-bis(2-chloroethyl)phenyl]methanamine?
[2,3-bis(2-chloroethyl)phenyl]methanamine has a molecular weight of 232.15 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-chloroethyl)phenyl]methanamine is sourced from PubChem (CID 67762306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).