3-(2-chloroethylamino)-1-phenylpropan-1-one

C11H14ClNO — CID 2047021

IUPAC3-(2-chloroethylamino)-1-phenylpropan-1-one
SMILESO=C(CCNCCCl)c1ccccc1
InChIInChI=1S/C11H14ClNO/c12-7-9-13-8-6-11(14)10-4-2-1-3-5-10/h1-5,13H,6-9H2
InChIKeyGMBXOJUWHYFZQF-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.09
Rot. Bonds6

About 3-(2-chloroethylamino)-1-phenylpropan-1-one

3-(2-chloroethylamino)-1-phenylpropan-1-one (PubChem CID 2047021) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-(2-chloroethylamino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-chloroethylamino)-1-phenylpropan-1-one
PubChem CID2047021
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-(2-chloroethylamino)-1-phenylpropan-1-one
SMILESO=C(CCNCCCl)c1ccccc1
InChIInChI=1S/C11H14ClNO/c12-7-9-13-8-6-11(14)10-4-2-1-3-5-10/h1-5,13H,6-9H2
InChIKeyGMBXOJUWHYFZQF-UHFFFAOYSA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(3-trimethoxysilylpropylamino)propan-1-one
CID 156782996
ethane;3-(methylamino)-1-phenylpropan-1-one
CID 91239900
3-[(4-acetylphenyl)methylamino]-1-phenylpropan-1-one
CID 71326148
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
4-oxo-4-phenylbutanoyl chloride
CID 10932389
1-methyl-3-(3-oxo-3-phenylpropyl)urea
CID 91603389
1,15-diphenylpentadecane-1,15-dione
CID 159981687
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
1-phenylbutan-1-one
CID 10315
2-[(3-oxo-3-phenylpropyl)amino]benzenesulfonamide
CID 162394990

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylamino)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-chloroethylamino)-1-phenylpropan-1-one (CID 2047021) is 3-(2-chloroethylamino)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-chloroethylamino)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-chloroethylamino)-1-phenylpropan-1-one is O=C(CCNCCCl)c1ccccc1.
What is the InChIKey of 3-(2-chloroethylamino)-1-phenylpropan-1-one?
The InChIKey is GMBXOJUWHYFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-7-9-13-8-6-11(14)10-4-2-1-3-5-10/h1-5,13H,6-9H2.
What are the key properties of 3-(2-chloroethylamino)-1-phenylpropan-1-one?
3-(2-chloroethylamino)-1-phenylpropan-1-one has a molecular weight of 211.69 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylamino)-1-phenylpropan-1-one is sourced from PubChem (CID 2047021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).