2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C16H22Cl3NO2 — CID 3024105

IUPAC2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCCC(C(=O)OCCCl)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H22Cl3NO2/c1-2-15(16(21)22-12-9-19)13-3-5-14(6-4-13)20(10-7-17)11-8-18/h3-6,15H,2,7-12H2,1H3
InChIKeyPLTCGKKEIOBQDM-UHFFFAOYSA-N
MW366.72 g/mol
LogP4.25
Rot. Bonds10

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

2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 3024105) has the molecular formula C16H22Cl3NO2 and a molecular weight of 366.72 g/mol. Its IUPAC name is 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID3024105
Molecular FormulaC16H22Cl3NO2
Molecular Weight366.72 g/mol
Exact Mass365.07
IUPAC Name2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCCC(C(=O)OCCCl)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H22Cl3NO2/c1-2-15(16(21)22-12-9-19)13-3-5-14(6-4-13)20(10-7-17)11-8-18/h3-6,15H,2,7-12H2,1H3
InChIKeyPLTCGKKEIOBQDM-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
CID 162720097
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
2-(dimethylamino)ethyl 2-(4-phenylphenyl)butanoate;hydrochloride
CID 117068940
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate
CID 11158837
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 24764498

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 3024105) is 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is CCC(C(=O)OCCCl)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is PLTCGKKEIOBQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3NO2/c1-2-15(16(21)22-12-9-19)13-3-5-14(6-4-13)20(10-7-17)11-8-18/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 366.72 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 3024105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).