N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine

C15H23NO2 — CID 43583310

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
SMILESCCC(CC)NCc1cccc2c1OCCCO2
InChIInChI=1S/C15H23NO2/c1-3-13(4-2)16-11-12-7-5-8-14-15(12)18-10-6-9-17-14/h5,7-8,13,16H,3-4,6,9-11H2,1-2H3
InChIKeyLHCPJCHMVQYZOY-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.13
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine (PubChem CID 43583310) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
PubChem CID43583310
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
SMILESCCC(CC)NCc1cccc2c1OCCCO2
InChIInChI=1S/C15H23NO2/c1-3-13(4-2)16-11-12-7-5-8-14-15(12)18-10-6-9-17-14/h5,7-8,13,16H,3-4,6,9-11H2,1-2H3
InChIKeyLHCPJCHMVQYZOY-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine 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-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
CID 111449228
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
CID 93276562
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
CID 120510206
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine (CID 43583310) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine is CCC(CC)NCc1cccc2c1OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine?
The InChIKey is LHCPJCHMVQYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-13(4-2)16-11-12-7-5-8-14-15(12)18-10-6-9-17-14/h5,7-8,13,16H,3-4,6,9-11H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine has a molecular weight of 249.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine is sourced from PubChem (CID 43583310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).