1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate

C14H19Cl2NO2 — CID 21126688

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-11(19-12(2)18)13-3-5-14(6-4-13)17(9-7-15)10-8-16/h3-6,11H,7-10H2,1-2H3
InChIKeyDLSGDXWCJZXCOL-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate

1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate (PubChem CID 21126688) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
PubChem CID21126688
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-11(19-12(2)18)13-3-5-14(6-4-13)17(9-7-15)10-8-16/h3-6,11H,7-10H2,1-2H3
InChIKeyDLSGDXWCJZXCOL-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.59
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'}

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Related Compounds

(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate (CID 21126688) is 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate is CC(=O)OC(C)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate?
The InChIKey is DLSGDXWCJZXCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-11(19-12(2)18)13-3-5-14(6-4-13)17(9-7-15)10-8-16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate?
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate has a molecular weight of 304.22 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate is sourced from PubChem (CID 21126688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).