6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine

C16H24ClNO2 — CID 65308369

IUPAC6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
SMILESCNCCCCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H24ClNO2/c1-18-8-5-3-2-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3
InChIKeyGFPFOYATKOGPIU-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.82
Rot. Bonds7

About 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine

6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine (PubChem CID 65308369) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
PubChem CID65308369
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
SMILESCNCCCCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H24ClNO2/c1-18-8-5-3-2-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3
InChIKeyGFPFOYATKOGPIU-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.82
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

5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
CID 65305528
N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
CID 65305430
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propan-2-ylpentan-1-amine
CID 65305532
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
CID 65305582
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
CID 116924844
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457
6-(3,4-dichlorophenyl)-N-methylhexan-1-amine
CID 65308866
5-(2,5-dichlorothiophen-3-yl)-N-methylpentan-1-amine
CID 65305952
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine
CID 65303776

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine?
The IUPAC name of 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine (CID 65308369) is 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine.
What is the SMILES notation for 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine?
The canonical SMILES for 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine is CNCCCCCCc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine?
The InChIKey is GFPFOYATKOGPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-18-8-5-3-2-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3.
What are the key properties of 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine?
6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine is sourced from PubChem (CID 65308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).