3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one

C13H18ClNO — CID 67666684

IUPAC3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
SMILESCC(=O)C(Cc1ccccc1Cl)CN(C)C
InChIInChI=1S/C13H18ClNO/c1-10(16)12(9-15(2)3)8-11-6-4-5-7-13(11)14/h4-7,12H,8-9H2,1-3H3
InChIKeyAZSCWAXRHUSSIY-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.65
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one

3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one (PubChem CID 67666684) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
PubChem CID67666684
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
SMILESCC(=O)C(Cc1ccccc1Cl)CN(C)C
InChIInChI=1S/C13H18ClNO/c1-10(16)12(9-15(2)3)8-11-6-4-5-7-13(11)14/h4-7,12H,8-9H2,1-3H3
InChIKeyAZSCWAXRHUSSIY-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
N-[(2-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78768741
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one (CID 67666684) is 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one is CC(=O)C(Cc1ccccc1Cl)CN(C)C.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one?
The InChIKey is AZSCWAXRHUSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(16)12(9-15(2)3)8-11-6-4-5-7-13(11)14/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one?
3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 67666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).