3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine

C15H21NO2 — CID 117371036

IUPAC3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
SMILESCc1cc2c(cc1CCCN)OCC1(CC1)CO2
InChIInChI=1S/C15H21NO2/c1-11-7-13-14(8-12(11)3-2-6-16)18-10-15(4-5-15)9-17-13/h7-8H,2-6,9-10,16H2,1H3
InChIKeyHKADHTYUBFKQPK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.44
Rot. Bonds3

About 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine

3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine (PubChem CID 117371036) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
PubChem CID117371036
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
SMILESCc1cc2c(cc1CCCN)OCC1(CC1)CO2
InChIInChI=1S/C15H21NO2/c1-11-7-13-14(8-12(11)3-2-6-16)18-10-15(4-5-15)9-17-13/h7-8H,2-6,9-10,16H2,1H3
InChIKeyHKADHTYUBFKQPK-UHFFFAOYSA-N
XLogP2.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine 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-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine?
The IUPAC name of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine (CID 117371036) is 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine.
What is the SMILES notation for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine?
The canonical SMILES for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine is Cc1cc2c(cc1CCCN)OCC1(CC1)CO2.
What is the InChIKey of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine?
The InChIKey is HKADHTYUBFKQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-7-13-14(8-12(11)3-2-6-16)18-10-15(4-5-15)9-17-13/h7-8H,2-6,9-10,16H2,1H3.
What are the key properties of 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine?
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine is sourced from PubChem (CID 117371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).