1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one

C14H19Cl2NO2 — CID 169189487

IUPAC1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
SMILESCCC(=O)COc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-2-13(18)11-19-14-5-3-12(4-6-14)17(9-7-15)10-8-16/h3-6H,2,7-11H2,1H3
InChIKeyVEGODFQDWNUBMW-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.33
Rot. Bonds9

About 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one

1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one (PubChem CID 169189487) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
PubChem CID169189487
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
SMILESCCC(=O)COc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-2-13(18)11-19-14-5-3-12(4-6-14)17(9-7-15)10-8-16/h3-6H,2,7-11H2,1H3
InChIKeyVEGODFQDWNUBMW-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
CID 57299008
CID 57299008
3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
CID 145252014
1-(4-phenylphenoxy)butan-2-one
CID 62041258
(3R)-3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 126511033
methyl 2-[4-[bis(2-hydroxyethyl)amino]phenoxy]acetate
CID 22096865
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
(3R)-4-[4-[bis(2-chloroethyl)amino]phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511028
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one (CID 169189487) is 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one is CCC(=O)COc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one?
The InChIKey is VEGODFQDWNUBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-2-13(18)11-19-14-5-3-12(4-6-14)17(9-7-15)10-8-16/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one?
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one has a molecular weight of 304.22 g/mol, XLogP of 3.33, 9 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]phenoxy]butan-2-one is sourced from PubChem (CID 169189487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).