(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C13H17BrN2O2 — CID 102782840

IUPAC(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2cc(Br)ccc2N)C1CO
InChIInChI=1S/C13H17BrN2O2/c1-8-4-5-16(12(8)7-17)13(18)10-6-9(14)2-3-11(10)15/h2-3,6,8,12,17H,4-5,7,15H2,1H3
InChIKeyZRTDISDTBNQADM-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.87
Rot. Bonds2

About (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102782840) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102782840
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2cc(Br)ccc2N)C1CO
InChIInChI=1S/C13H17BrN2O2/c1-8-4-5-16(12(8)7-17)13(18)10-6-9(14)2-3-11(10)15/h2-3,6,8,12,17H,4-5,7,15H2,1H3
InChIKeyZRTDISDTBNQADM-UHFFFAOYSA-N
XLogP1.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 102738272
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
(4-amino-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102776897
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102782840) is (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2cc(Br)ccc2N)C1CO.
What is the InChIKey of (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is ZRTDISDTBNQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-4-5-16(12(8)7-17)13(18)10-6-9(14)2-3-11(10)15/h2-3,6,8,12,17H,4-5,7,15H2,1H3.
What are the key properties of (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 313.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102782840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).