ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one

C14H23NO — CID 142958851

IUPACethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
SMILESCC.CN[C@@H](CCc1ccccc1)C(C)=O
InChIInChI=1S/C12H17NO.C2H6/c1-10(14)12(13-2)9-8-11-6-4-3-5-7-11;1-2/h3-7,12-13H,8-9H2,1-2H3;1-2H3/t12-;/m0./s1
InChIKeyYMRDUYRTNVRSIK-YDALLXLXSA-N
MW221.34 g/mol
LogP2.82
Rot. Bonds5

About ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one

ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one (PubChem CID 142958851) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one.

Molecular Properties

Compound Nameethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
PubChem CID142958851
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
SMILESCC.CN[C@@H](CCc1ccccc1)C(C)=O
InChIInChI=1S/C12H17NO.C2H6/c1-10(14)12(13-2)9-8-11-6-4-3-5-7-11;1-2/h3-7,12-13H,8-9H2,1-2H3;1-2H3/t12-;/m0./s1
InChIKeyYMRDUYRTNVRSIK-YDALLXLXSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;(2S)-2-(methylamino)-4-phenylbutanamide
CID 142110580
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
2-acetamido-4-phenylbutanamide
CID 67451841
2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
CID 131975215
2-methyl-4-phenylbutanoic acid
CID 66896591
4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
4-(methylamino)-6-phenylhexan-2-one
CID 10420495
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(1R)-1-(methylamino)-3-phenylpropan-1-ol
CID 67675162

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one?
The IUPAC name of ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one (CID 142958851) is ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one.
What is the SMILES notation for ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one?
The canonical SMILES for ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one is CC.CN[C@@H](CCc1ccccc1)C(C)=O.
What is the InChIKey of ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one?
The InChIKey is YMRDUYRTNVRSIK-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-10(14)12(13-2)9-8-11-6-4-3-5-7-11;1-2/h3-7,12-13H,8-9H2,1-2H3;1-2H3/t12-;/m0./s1.
What are the key properties of ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one?
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one has a molecular weight of 221.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one is sourced from PubChem (CID 142958851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).