1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone

C16H21BrN2O — CID 71522796

IUPAC1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O/c1-11(20)19-8-6-14(7-9-19)18-16-10-15(16)12-2-4-13(17)5-3-12/h2-5,14-16,18H,6-10H2,1H3/t15-,16+/m1/s1
InChIKeyHKMZUBLZBPREFW-CVEARBPZSA-N
MW337.26 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone

1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone (PubChem CID 71522796) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone
PubChem CID71522796
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O/c1-11(20)19-8-6-14(7-9-19)18-16-10-15(16)12-2-4-13(17)5-3-12/h2-5,14-16,18H,6-10H2,1H3/t15-,16+/m1/s1
InChIKeyHKMZUBLZBPREFW-CVEARBPZSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone (CID 71522796) is 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N[C@H]2C[C@@H]2c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone?
The InChIKey is HKMZUBLZBPREFW-CVEARBPZSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11(20)19-8-6-14(7-9-19)18-16-10-15(16)12-2-4-13(17)5-3-12/h2-5,14-16,18H,6-10H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone?
1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone has a molecular weight of 337.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,2R)-2-(4-bromophenyl)cyclopropyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71522796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).