N,N-bis(2-chloroethyl)naphthalen-2-amine

• ChemBase ID: 126520
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: ClCCN(c1ccc2c(cccc2)c1)CCCl
• Canonical SMILES: ClCCN(c1ccc2c(c1)cccc2)CCCl
• InChI: InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2
• InChIKey: XCDXSSFOJZZGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-chloroethyl)naphthalen-2-amine
• IUPAC Traditional name: chlornaphazine
• Synonyms: Chlornapazine; 2-Naphthylbis(chloroethyl)amine; Chlornaphazine

Database IDs

• CAS Number: 494-03-1
• PubChem SID: 162220853
• PubChem CID: 10307
• Chemspider ID: 9885
• KEGG ID: C16446
• Wikipedia Title: Chlornaphazine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.399648
• LogD (pH = 7.4): 4.399745
• Log P: 4.399746
• Molar Refractivity: 75.6234 cm^3
• Polarizability: 29.96598 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true