4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride

C14H18Cl3NO — CID 10871002

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride
SMILESO=C(Cl)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H18Cl3NO/c15-8-10-18(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)19/h4-7H,1-3,8-11H2
InChIKeyXKYRVCVSWYMCIC-UHFFFAOYSA-N
MW322.66 g/mol
LogP4.06
Rot. Bonds9

About 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride (PubChem CID 10871002) has the molecular formula C14H18Cl3NO and a molecular weight of 322.66 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride
PubChem CID10871002
Molecular FormulaC14H18Cl3NO
Molecular Weight322.66 g/mol
Exact Mass321.05
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride
SMILESO=C(Cl)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H18Cl3NO/c15-8-10-18(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)19/h4-7H,1-3,8-11H2
InChIKeyXKYRVCVSWYMCIC-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride (CID 10871002) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride is O=C(Cl)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride?
The InChIKey is XKYRVCVSWYMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO/c15-8-10-18(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)19/h4-7H,1-3,8-11H2.
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride?
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride has a molecular weight of 322.66 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl chloride is sourced from PubChem (CID 10871002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).