[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol

C12H16BrNO2 — CID 82717334

IUPAC[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
SMILESCC1OCCC1(CO)Nc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9-12(8-15,5-6-16-9)14-11-4-2-3-10(13)7-11/h2-4,7,9,14-15H,5-6,8H2,1H3
InChIKeyKDXMZNZGIYCPCL-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.40
Rot. Bonds3

About [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol

[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol (PubChem CID 82717334) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol.

Molecular Properties

Compound Name[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
PubChem CID82717334
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
SMILESCC1OCCC1(CO)Nc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9-12(8-15,5-6-16-9)14-11-4-2-3-10(13)7-11/h2-4,7,9,14-15H,5-6,8H2,1H3
InChIKeyKDXMZNZGIYCPCL-UHFFFAOYSA-N
XLogP2.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol 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 [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol?
The IUPAC name of [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol (CID 82717334) is [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol.
What is the SMILES notation for [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol?
The canonical SMILES for [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol is CC1OCCC1(CO)Nc1cccc(Br)c1.
What is the InChIKey of [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol?
The InChIKey is KDXMZNZGIYCPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9-12(8-15,5-6-16-9)14-11-4-2-3-10(13)7-11/h2-4,7,9,14-15H,5-6,8H2,1H3.
What are the key properties of [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol?
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol has a molecular weight of 286.17 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol is sourced from PubChem (CID 82717334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).