2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

C15H21BrN2O3 — CID 82957351

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CN(C)CC(=O)N2CCCC2)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O3/c1-17(10-14(19)18-5-3-4-6-18)9-11-7-12(16)15(20)13(8-11)21-2/h7-8,20H,3-6,9-10H2,1-2H3
InChIKeyIEHLQDOLRWUCSJ-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.22
Rot. Bonds5

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 82957351) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID82957351
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CN(C)CC(=O)N2CCCC2)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O3/c1-17(10-14(19)18-5-3-4-6-18)9-11-7-12(16)15(20)13(8-11)21-2/h7-8,20H,3-6,9-10H2,1-2H3
InChIKeyIEHLQDOLRWUCSJ-UHFFFAOYSA-N
XLogP2.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-bromo-6-methoxy-4-[(piperidin-1-ylamino)methyl]phenol
CID 83007367
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 82957351) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is COc1cc(CN(C)CC(=O)N2CCCC2)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is IEHLQDOLRWUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-17(10-14(19)18-5-3-4-6-18)9-11-7-12(16)15(20)13(8-11)21-2/h7-8,20H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 357.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).