(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one

C13H19NO — CID 124518637

IUPAC(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
SMILESCC[C@@H](C(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H19NO/c1-5-12(14(3)4)13(15)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3/t12-/m0/s1
InChIKeyUKVFBTRCNFUOFU-LBPRGKRZSA-N
MW205.30 g/mol
LogP2.52
Rot. Bonds4

About (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one

(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one (PubChem CID 124518637) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
PubChem CID124518637
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
SMILESCC[C@@H](C(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H19NO/c1-5-12(14(3)4)13(15)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3/t12-/m0/s1
InChIKeyUKVFBTRCNFUOFU-LBPRGKRZSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
CID 174893820
5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid
CID 174567009
2-[methyl(pentan-3-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 43796890
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
2-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 71415166
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
2-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 104552670
2-butan-2-ylsulfinyl-1-(4-methylphenyl)propan-1-one
CID 64641066
2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 86276459
CID 70455298
CID 70455298
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82476146
2-(dimethylamino)-1-(2-fluorophenyl)butan-1-one
CID 174768245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one (CID 124518637) is (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one is CC[C@@H](C(=O)c1ccc(C)cc1)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one?
The InChIKey is UKVFBTRCNFUOFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-12(14(3)4)13(15)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one?
(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 124518637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).