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

C17H26ClNO2 — CID 43492695

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

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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine (PubChem CID 43492695) 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-ethylhexan-1-amine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
PubChem CID43492695
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
SMILESCCCCCC(NCC)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H26ClNO2/c1-3-5-6-8-15(19-4-2)13-11-16-17(12-14(13)18)21-10-7-9-20-16/h11-12,15,19H,3-10H2,1-2H3
InChIKeyNLNLFTHJOZAEAN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-propylpentan-1-amine
CID 43497464
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
CID 43492696
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyloctan-1-amine
CID 63503929

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine (CID 43492695) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine is CCCCCC(NCC)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine?
The InChIKey is NLNLFTHJOZAEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-3-5-6-8-15(19-4-2)13-11-16-17(12-14(13)18)21-10-7-9-20-16/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-ethylhexan-1-amine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-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-ethylhexan-1-amine is sourced from PubChem (CID 43492695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).