3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine

C14H20N2O2 — CID 82296425

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H20N2O2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8,15H2
InChIKeyLWWVHPHBVMLACQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.60
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine (PubChem CID 82296425) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine
PubChem CID82296425
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H20N2O2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8,15H2
InChIKeyLWWVHPHBVMLACQ-UHFFFAOYSA-N
XLogP1.60
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-2-yl)methanamine
CID 116935656
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine
CID 106640425
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 106634988
1,3-benzoxazol-6-yl(pyrrolidin-2-yl)methanamine
CID 116935433
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1-pyrrolidin-2-ylmethanamine
CID 82296423
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116935441
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 112565451
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
(4-fluoro-3-methylphenyl)-piperidin-2-ylmethanamine
CID 116935640

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine (CID 82296425) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine is NC(c1ccc2c(c1)OCCCO2)C1CCCN1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine?
The InChIKey is LWWVHPHBVMLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8,15H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine has a molecular weight of 248.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine is sourced from PubChem (CID 82296425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).