3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one

C14H19BrN2O — CID 124670153

IUPAC3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cccc(Br)c2)CCN1
InChIInChI=1S/C14H19BrN2O/c1-11-10-17(8-7-16-11)14(18)6-5-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3/t11-/m0/s1
InChIKeyYJWKVYMOMRUJIS-NSHDSACASA-N
MW311.22 g/mol
LogP2.20
Rot. Bonds3

About 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one

3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 124670153) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
PubChem CID124670153
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cccc(Br)c2)CCN1
InChIInChI=1S/C14H19BrN2O/c1-11-10-17(8-7-16-11)14(18)6-5-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3/t11-/m0/s1
InChIKeyYJWKVYMOMRUJIS-NSHDSACASA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
3-(3-cyclopentyloxyphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580262
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369
3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 127122318
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one (CID 124670153) is 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one is C[C@H]1CN(C(=O)CCc2cccc(Br)c2)CCN1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is YJWKVYMOMRUJIS-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11-10-17(8-7-16-11)14(18)6-5-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one?
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124670153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).