(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine

C17H24N2O2 — CID 117466078

IUPAC(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C17H24N2O2/c1-19-9-12(8-18)6-14(19)13-2-3-15-16(7-13)21-11-17(4-5-17)10-20-15/h2-3,7,12,14H,4-6,8-11,18H2,1H3
InChIKeyZTWFSSGKTREISK-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.19
Rot. Bonds2

About (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine

(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine (PubChem CID 117466078) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound Name(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine
PubChem CID117466078
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C17H24N2O2/c1-19-9-12(8-18)6-14(19)13-2-3-15-16(7-13)21-11-17(4-5-17)10-20-15/h2-3,7,12,14H,4-6,8-11,18H2,1H3
InChIKeyZTWFSSGKTREISK-UHFFFAOYSA-N
XLogP2.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine?
The IUPAC name of (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine (CID 117466078) is (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine?
The canonical SMILES for (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine is CN1CC(CN)CC1c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine?
The InChIKey is ZTWFSSGKTREISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19-9-12(8-18)6-14(19)13-2-3-15-16(7-13)21-11-17(4-5-17)10-20-15/h2-3,7,12,14H,4-6,8-11,18H2,1H3.
What are the key properties of (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine?
(1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine has a molecular weight of 288.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 117466078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).