4-[bis(2-chloroethyl)amino]-3-methylphenol

C11H15Cl2NO — CID 10848125

IUPAC4-[bis(2-chloroethyl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H15Cl2NO/c1-9-8-10(15)2-3-11(9)14(6-4-12)7-5-13/h2-3,8,15H,4-7H2,1H3
InChIKeyFOPMCVNGBQDUEZ-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.98
Rot. Bonds5

About 4-[bis(2-chloroethyl)amino]-3-methylphenol

4-[bis(2-chloroethyl)amino]-3-methylphenol (PubChem CID 10848125) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-3-methylphenol.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-3-methylphenol
PubChem CID10848125
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name4-[bis(2-chloroethyl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H15Cl2NO/c1-9-8-10(15)2-3-11(9)14(6-4-12)7-5-13/h2-3,8,15H,4-7H2,1H3
InChIKeyFOPMCVNGBQDUEZ-UHFFFAOYSA-N
XLogP2.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[bis(2-chloroethyl)amino]-3-methylphenol 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 4-[bis(2-chloroethyl)amino]-3-methylphenol?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-3-methylphenol (CID 10848125) is 4-[bis(2-chloroethyl)amino]-3-methylphenol.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-3-methylphenol?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-3-methylphenol is Cc1cc(O)ccc1N(CCCl)CCCl.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-3-methylphenol?
The InChIKey is FOPMCVNGBQDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-9-8-10(15)2-3-11(9)14(6-4-12)7-5-13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 4-[bis(2-chloroethyl)amino]-3-methylphenol?
4-[bis(2-chloroethyl)amino]-3-methylphenol has a molecular weight of 248.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-3-methylphenol is sourced from PubChem (CID 10848125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).