1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

C16H23BrN2O — CID 97025004

IUPAC1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2ccc(Br)cc2)[C@H](C)C1
InChIInChI=1S/C16H23BrN2O/c1-3-16(20)19-9-8-15(12(2)11-19)18-10-13-4-6-14(17)7-5-13/h4-7,12,15,18H,3,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyXPXSNHFQBRZNPB-IUODEOHRSA-N
MW339.28 g/mol
LogP3.19
Rot. Bonds4

About 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 97025004) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
PubChem CID97025004
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2ccc(Br)cc2)[C@H](C)C1
InChIInChI=1S/C16H23BrN2O/c1-3-16(20)19-9-8-15(12(2)11-19)18-10-13-4-6-14(17)7-5-13/h4-7,12,15,18H,3,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyXPXSNHFQBRZNPB-IUODEOHRSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
cyclopropyl-[(3R,4R)-4-[(4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97024595
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
1-[3-ethyl-4-(naphthalen-2-ylmethylamino)piperidin-1-yl]propan-1-one
CID 71927405
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533
1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 96513402
1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 71927553
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 96513391
1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
CID 97097376

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (CID 97025004) is 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](NCc2ccc(Br)cc2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is XPXSNHFQBRZNPB-IUODEOHRSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-16(20)19-9-8-15(12(2)11-19)18-10-13-4-6-14(17)7-5-13/h4-7,12,15,18H,3,8-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 97025004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).