[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene

C13H17BrO — CID 65016411

IUPAC[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene
SMILESBrCC(COCC1CC1)c1ccccc1
InChIInChI=1S/C13H17BrO/c14-8-13(10-15-9-11-6-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyFLVHOSBSQKHIOY-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.59
Rot. Bonds6

About [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene

[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene (PubChem CID 65016411) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene
PubChem CID65016411
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene
SMILESBrCC(COCC1CC1)c1ccccc1
InChIInChI=1S/C13H17BrO/c14-8-13(10-15-9-11-6-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyFLVHOSBSQKHIOY-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene 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-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The IUPAC name of [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene (CID 65016411) is [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene.
What is the SMILES notation for [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The canonical SMILES for [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene is BrCC(COCC1CC1)c1ccccc1.
What is the InChIKey of [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The InChIKey is FLVHOSBSQKHIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c14-8-13(10-15-9-11-6-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2.
What are the key properties of [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene?
[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene has a molecular weight of 269.18 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene is sourced from PubChem (CID 65016411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).