4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol

C16H22BrNO2 — CID 81131369

IUPAC4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol
SMILESOC1(CNC2CC(c3ccccc3Br)C2)CCOCC1
InChIInChI=1S/C16H22BrNO2/c17-15-4-2-1-3-14(15)12-9-13(10-12)18-11-16(19)5-7-20-8-6-16/h1-4,12-13,18-19H,5-11H2
InChIKeyBLMDTDGJZYYRQQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.83
Rot. Bonds4

About 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol

4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol (PubChem CID 81131369) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol
PubChem CID81131369
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol
SMILESOC1(CNC2CC(c3ccccc3Br)C2)CCOCC1
InChIInChI=1S/C16H22BrNO2/c17-15-4-2-1-3-14(15)12-9-13(10-12)18-11-16(19)5-7-20-8-6-16/h1-4,12-13,18-19H,5-11H2
InChIKeyBLMDTDGJZYYRQQ-UHFFFAOYSA-N
XLogP2.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-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 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol (CID 81131369) is 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol is OC1(CNC2CC(c3ccccc3Br)C2)CCOCC1.
What is the InChIKey of 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol?
The InChIKey is BLMDTDGJZYYRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-15-4-2-1-3-14(15)12-9-13(10-12)18-11-16(19)5-7-20-8-6-16/h1-4,12-13,18-19H,5-11H2.
What are the key properties of 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol?
4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol has a molecular weight of 340.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-bromophenyl)cyclobutyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 81131369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).