(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C12H15BrN2O2 — CID 103355028

IUPAC(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C12H15BrN2O2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7,14H2,1H3
InChIKeyBGVNGEWSUCCYGB-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.63
Rot. Bonds1

About (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103355028) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103355028
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C12H15BrN2O2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7,14H2,1H3
InChIKeyBGVNGEWSUCCYGB-UHFFFAOYSA-N
XLogP1.63
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 136518776
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
(2-amino-6-methyl-4-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358238
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103355028) is (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccc(Br)c(N)c2)C1.
What is the InChIKey of (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is BGVNGEWSUCCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7,14H2,1H3.
What are the key properties of (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 299.17 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103355028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).