1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone

C15H22ClNO — CID 79477850

IUPAC1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
SMILESCCC(C)CN(CC)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-5-11(3)10-17(6-2)15-8-7-13(12(4)18)9-14(15)16/h7-9,11H,5-6,10H2,1-4H3
InChIKeyPICBNWOCQBVUMF-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.41
Rot. Bonds6

About 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone

1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone (PubChem CID 79477850) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
PubChem CID79477850
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
SMILESCCC(C)CN(CC)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-5-11(3)10-17(6-2)15-8-7-13(12(4)18)9-14(15)16/h7-9,11H,5-6,10H2,1-4H3
InChIKeyPICBNWOCQBVUMF-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylbutyl)aniline
CID 79477437
1-[3-chloro-4-[2-methylpropyl(propan-2-yl)amino]phenyl]ethanone
CID 63533402
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone
CID 82938130
1-[3-chloro-4-[cyclopropylmethyl(propyl)amino]phenyl]ethanone
CID 62909830
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone (CID 79477850) is 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone is CCC(C)CN(CC)c1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone?
The InChIKey is PICBNWOCQBVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-5-11(3)10-17(6-2)15-8-7-13(12(4)18)9-14(15)16/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone?
1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone has a molecular weight of 267.80 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone is sourced from PubChem (CID 79477850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).