2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C15H22N2O — CID 99991754

IUPAC2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(N)c(CC(=O)N2CCC[C@H](C)C2)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-14(16)13(8-11)9-15(18)17-7-3-4-12(2)10-17/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3/t12-/m0/s1
InChIKeyWGWNXIPLDWHMTJ-LBPRGKRZSA-N
MW246.35 g/mol
LogP2.38
Rot. Bonds2

About 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 99991754) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID99991754
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(N)c(CC(=O)N2CCC[C@H](C)C2)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-14(16)13(8-11)9-15(18)17-7-3-4-12(2)10-17/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3/t12-/m0/s1
InChIKeyWGWNXIPLDWHMTJ-LBPRGKRZSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 99991735
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
2-(2-amino-4-methylphenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 132649528
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
2-(5-chloro-2-hydroxyphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 154873747
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
1-(3-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 2948345
2-(2-amino-5-methylphenyl)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 99991856

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 99991754) is 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone is Cc1ccc(N)c(CC(=O)N2CCC[C@H](C)C2)c1.
What is the InChIKey of 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is WGWNXIPLDWHMTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-5-6-14(16)13(8-11)9-15(18)17-7-3-4-12(2)10-17/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 99991754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).