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

C17H26ClNO2 — CID 43492696

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)C(NCC)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H26ClNO2/c1-4-7-12(3)17(19-5-2)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17,19H,4-9H2,1-3H3
InChIKeyDYCUWZUFDRNUSJ-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.59
Rot. Bonds6

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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine (PubChem CID 43492696) 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-ethyl-2-methylpentan-1-amine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
PubChem CID43492696
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)C(NCC)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H26ClNO2/c1-4-7-12(3)17(19-5-2)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17,19H,4-9H2,1-3H3
InChIKeyDYCUWZUFDRNUSJ-UHFFFAOYSA-N
XLogP4.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine with MolForge

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Related Compounds

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylbutan-1-amine
CID 43492692
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)-N-ethylhexan-1-amine
CID 43492695
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
1-(2-chloro-4,5-dimethoxyphenyl)-N-ethyl-2-methylpentan-1-amine
CID 43492728
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661
1-(2-chloro-4-methoxyphenyl)-N-ethyl-2-methylpentan-1-amine
CID 43562095
1-(2-chlorofuran-3-yl)-N-ethyl-2-methylpentan-1-amine
CID 107893430

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine (CID 43492696) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine is CCCC(C)C(NCC)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine?
The InChIKey is DYCUWZUFDRNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-4-7-12(3)17(19-5-2)13-10-15-16(11-14(13)18)21-9-6-8-20-15/h10-12,17,19H,4-9H2,1-3H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.59, 6 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-ethyl-2-methylpentan-1-amine is sourced from PubChem (CID 43492696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).