ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one

C14H23NO — CID 90780067

IUPACethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one
SMILESCC.CC(=O)[C@H](C)NCc1ccccc1C
InChIInChI=1S/C12H17NO.C2H6/c1-9-6-4-5-7-12(9)8-13-10(2)11(3)14;1-2/h4-7,10,13H,8H2,1-3H3;1-2H3/t10-;/m0./s1
InChIKeyZEQXYDANJOUJQY-PPHPATTJSA-N
MW221.34 g/mol
LogP3.09
Rot. Bonds4

About ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one

ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one (PubChem CID 90780067) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Nameethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one
PubChem CID90780067
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one
SMILESCC.CC(=O)[C@H](C)NCc1ccccc1C
InChIInChI=1S/C12H17NO.C2H6/c1-9-6-4-5-7-12(9)8-13-10(2)11(3)14;1-2/h4-7,10,13H,8H2,1-3H3;1-2H3/t10-;/m0./s1
InChIKeyZEQXYDANJOUJQY-PPHPATTJSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647813
N-cyclohexyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647843
2-[(2-methylphenyl)methylamino]-N,N-diphenylpropanamide;2,2,2-trifluoroacetic acid
CID 68962339
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
(2R)-2-N-[(2-methylphenyl)methyl]propane-1,2-diamine
CID 104867967
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
(2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]-N-methylpropanamide
CID 103923547
2-acetamido-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 17395399
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one?
The IUPAC name of ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one (CID 90780067) is ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one.
What is the SMILES notation for ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one?
The canonical SMILES for ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one is CC.CC(=O)[C@H](C)NCc1ccccc1C.
What is the InChIKey of ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one?
The InChIKey is ZEQXYDANJOUJQY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-9-6-4-5-7-12(9)8-13-10(2)11(3)14;1-2/h4-7,10,13H,8H2,1-3H3;1-2H3/t10-;/m0./s1.
What are the key properties of ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one?
ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 90780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).