1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol

C12H17BrN2O — CID 103355326

IUPAC1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2ccc(CN)cc2Br)C1
InChIInChI=1S/C12H17BrN2O/c1-12(16)4-5-15(8-12)11-3-2-9(7-14)6-10(11)13/h2-3,6,16H,4-5,7-8,14H2,1H3
InChIKeyKQEPHYYFDOOEPY-UHFFFAOYSA-N
MW285.19 g/mol
LogP1.87
Rot. Bonds2

About 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol

1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103355326) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol
PubChem CID103355326
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2ccc(CN)cc2Br)C1
InChIInChI=1S/C12H17BrN2O/c1-12(16)4-5-15(8-12)11-3-2-9(7-14)6-10(11)13/h2-3,6,16H,4-5,7-8,14H2,1H3
InChIKeyKQEPHYYFDOOEPY-UHFFFAOYSA-N
XLogP1.87
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol (CID 103355326) is 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2ccc(CN)cc2Br)C1.
What is the InChIKey of 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is KQEPHYYFDOOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-12(16)4-5-15(8-12)11-3-2-9(7-14)6-10(11)13/h2-3,6,16H,4-5,7-8,14H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol?
1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 285.19 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 1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103355326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).