1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone

C16H23BrN2O — CID 97024506

IUPAC1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N[C@@H](C)c2ccccc2Br)[C@@H](C)C1
InChIInChI=1S/C16H23BrN2O/c1-11-10-19(13(3)20)9-8-16(11)18-12(2)14-6-4-5-7-15(14)17/h4-7,11-12,16,18H,8-10H2,1-3H3/t11-,12-,16-/m0/s1
InChIKeyJULSSZINYGYNBE-MKBNYLNASA-N
MW339.28 g/mol
LogP3.36
Rot. Bonds3

About 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone

1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97024506) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97024506
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N[C@@H](C)c2ccccc2Br)[C@@H](C)C1
InChIInChI=1S/C16H23BrN2O/c1-11-10-19(13(3)20)9-8-16(11)18-12(2)14-6-4-5-7-15(14)17/h4-7,11-12,16,18H,8-10H2,1-3H3/t11-,12-,16-/m0/s1
InChIKeyJULSSZINYGYNBE-MKBNYLNASA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-[[(3S,4S)-1-acetyl-3-methylpiperidin-4-yl]amino]-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 98890548
N-[1-(2-bromophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195061
1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 97024489
N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 81383170
1-[(3R,4S)-4-[[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 98785189
2-[1-(2-bromophenyl)ethylamino]cyclohexan-1-ol
CID 60714831
(2S)-2-[[(3R,4S)-1-acetyl-3-methylpiperidin-4-yl]amino]-N-benzyl-N-methylpropanamide
CID 97093430
N-[1-(2,4-dibromophenyl)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115717601
N-[(1R)-1-(2-bromophenyl)ethyl]-2,4,4-trimethylcyclopentan-1-amine
CID 106662665
N-[(1R)-1-(2-bromophenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 81379065
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
N-[1-(2-bromophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43215869

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone (CID 97024506) is 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](N[C@@H](C)c2ccccc2Br)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is JULSSZINYGYNBE-MKBNYLNASA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11-10-19(13(3)20)9-8-16(11)18-12(2)14-6-4-5-7-15(14)17/h4-7,11-12,16,18H,8-10H2,1-3H3/t11-,12-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 339.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97024506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).