2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone

C15H21NO — CID 122534357

IUPAC2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone
SMILESC[C@H]1CCC[C@@H](NCC(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-12-6-5-9-14(10-12)16-11-15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyDCVYKWOMBRCOAI-GXTWGEPZSA-N
MW231.34 g/mol
LogP3.04
Rot. Bonds4

About 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone

2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone (PubChem CID 122534357) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone
PubChem CID122534357
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone
SMILESC[C@H]1CCC[C@@H](NCC(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-12-6-5-9-14(10-12)16-11-15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyDCVYKWOMBRCOAI-GXTWGEPZSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-2-[(3-methylcyclohexyl)amino]acetamide
CID 43317886
2-[(4-aminocyclohexyl)amino]-1-phenylethanone
CID 54572830
2-[methyl-(3-methylcyclohexyl)amino]-1-phenylethanone
CID 61446014
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
2-anilino-N-(3-methylcyclohexyl)acetamide;hydrochloride
CID 119716294
3-methyl-N-(3-methyl-2-phenylbutyl)cyclohexan-1-amine
CID 107875909
methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate
CID 115461590
N-cyclohexyl-2-[(3-methylcyclohexyl)amino]acetamide
CID 43317870
N-(3-fluorophenyl)-2-[(3-methylcyclohexyl)amino]acetamide
CID 43317890
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103237686
4-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43215986

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone (CID 122534357) is 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone is C[C@H]1CCC[C@@H](NCC(=O)c2ccccc2)C1.
What is the InChIKey of 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone?
The InChIKey is DCVYKWOMBRCOAI-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-6-5-9-14(10-12)16-11-15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone?
2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone has a molecular weight of 231.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone is sourced from PubChem (CID 122534357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).