1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine

C17H26ClNO2 — CID 43497464

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H26ClNO2/c1-3-5-7-15(19-8-4-2)13-11-16-17(12-14(13)18)21-10-6-9-20-16/h11-12,15,19H,3-10H2,1-2H3
InChIKeyOIZAEIUCSLSBJG-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.73
Rot. Bonds7

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine (PubChem CID 43497464) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
PubChem CID43497464
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H26ClNO2/c1-3-5-7-15(19-8-4-2)13-11-16-17(12-14(13)18)21-10-6-9-20-16/h11-12,15,19H,3-10H2,1-2H3
InChIKeyOIZAEIUCSLSBJG-UHFFFAOYSA-N
XLogP4.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-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

Related Compounds

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
CID 43492695
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylbutan-1-amine
CID 43492692
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
CID 43492696
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43497508
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(2,5-dichlorothiophen-3-yl)-N-propylpentan-1-amine
CID 43497732
1-(2-chlorofuran-3-yl)-N-propylpentan-1-amine
CID 106691699

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine (CID 43497464) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine is CCCCC(NCCC)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine?
The InChIKey is OIZAEIUCSLSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-3-5-7-15(19-8-4-2)13-11-16-17(12-14(13)18)21-10-6-9-20-16/h11-12,15,19H,3-10H2,1-2H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine is sourced from PubChem (CID 43497464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).