3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride

C13H16Cl3NO — CID 22096791

IUPAC3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride
SMILESO=C(Cl)CCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H16Cl3NO/c14-7-9-17(10-8-15)12-4-1-11(2-5-12)3-6-13(16)18/h1-2,4-5H,3,6-10H2
InChIKeyQNNJPXINFMDHDR-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.67
Rot. Bonds8

About 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride

3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride (PubChem CID 22096791) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride.

Molecular Properties

Compound Name3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride
PubChem CID22096791
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC Name3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride
SMILESO=C(Cl)CCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H16Cl3NO/c14-7-9-17(10-8-15)12-4-1-11(2-5-12)3-6-13(16)18/h1-2,4-5H,3,6-10H2
InChIKeyQNNJPXINFMDHDR-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.67
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 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride?
The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride (CID 22096791) is 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride.
What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride?
The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride is O=C(Cl)CCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride?
The InChIKey is QNNJPXINFMDHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c14-7-9-17(10-8-15)12-4-1-11(2-5-12)3-6-13(16)18/h1-2,4-5H,3,6-10H2.
What are the key properties of 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride?
3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride has a molecular weight of 308.64 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl chloride is sourced from PubChem (CID 22096791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).