1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one

C12H17NO — CID 76974159

IUPAC1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
SMILESCCCC(NC)C(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3/i4+1,5+1,6+1,8+1,9+1,10+1
InChIKeyWLIWIUNEJRETFX-JRCSFSBYSA-N
MW197.23 g/mol
LogP2.26
Rot. Bonds5

About 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one

1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one (PubChem CID 76974159) has the molecular formula C12H17NO and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one.

Molecular Properties

Compound Name1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
PubChem CID76974159
Molecular FormulaC12H17NO
Molecular Weight197.23 g/mol
Exact Mass197.15
IUPAC Name1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
SMILESCCCC(NC)C(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3/i4+1,5+1,6+1,8+1,9+1,10+1
InChIKeyWLIWIUNEJRETFX-JRCSFSBYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(methylamino)-1-naphthalen-2-ylpentan-1-one
CID 124518898
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870
1-phenyl-2-(1-phenylpropan-2-ylamino)pentan-1-one;hydrochloride
CID 22297830
(2R)-2-(methylamino)pentanoic acid
CID 15677248
4-chloro-2-methyl-1-phenylheptan-1-one
CID 20528468
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
N-(2-methyl-3-oxoheptan-4-yl)benzamide
CID 174885665
2-(hexan-3-ylamino)-2-hydroxy-1-phenylethanone
CID 70513847
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
(2S)-2-anilinopentanoic acid
CID 22847649

Frequently Asked Questions

What is the IUPAC name of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one?
The IUPAC name of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one (CID 76974159) is 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one.
What is the SMILES notation for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one?
The canonical SMILES for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one is CCCC(NC)C(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one?
The InChIKey is WLIWIUNEJRETFX-JRCSFSBYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3/i4+1,5+1,6+1,8+1,9+1,10+1.
What are the key properties of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one?
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one has a molecular weight of 197.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one is sourced from PubChem (CID 76974159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).