1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one

C17H25BrN2O — CID 79310497

IUPAC1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one
SMILESCCN1CCCC1CN(C)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-4-20-11-5-6-16(20)12-19(3)13(2)17(21)14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyOVUWTBCTQWIUND-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one

1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one (PubChem CID 79310497) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one
PubChem CID79310497
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one
SMILESCCN1CCCC1CN(C)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-4-20-11-5-6-16(20)12-19(3)13(2)17(21)14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyOVUWTBCTQWIUND-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 79310738
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
1-(4-bromophenyl)-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 79310265
2-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]-N-cyclopropylacetamide
CID 60681642
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
CID 79319793
(2R)-N-(1-benzylpiperidin-4-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl-methylamino]propanamide
CID 98791947
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanimidamide
CID 79313935
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-4-methoxy-N-methylbenzamide
CID 79672225
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 79302990

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one (CID 79310497) is 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one is CCN1CCCC1CN(C)C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one?
The InChIKey is OVUWTBCTQWIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-4-20-11-5-6-16(20)12-19(3)13(2)17(21)14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one?
1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one is sourced from PubChem (CID 79310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).