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

C16H24ClNO2 — CID 65305381

IUPAC5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H24ClNO2/c1-2-18-8-5-3-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3
InChIKeyAHYHKSGWFKDNTG-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.82
Rot. Bonds7

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

5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine (PubChem CID 65305381) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine.

Molecular Properties

Compound Name5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
PubChem CID65305381
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H24ClNO2/c1-2-18-8-5-3-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3
InChIKeyAHYHKSGWFKDNTG-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

6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
CID 65305430
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
4-(2-chloro-4,5-dimethoxyphenyl)-N-ethylbutan-1-amine
CID 65305689
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
6-(3,4-dihydro-2H-chromen-6-yl)-N-ethylhexan-1-amine
CID 65306061
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
CID 65305528
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
CID 65305582
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propan-2-ylpentan-1-amine
CID 65305532
5-(4-chloro-2,5-dimethylphenyl)-N-ethylpentan-1-amine
CID 65305563
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine?
The IUPAC name of 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine (CID 65305381) is 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine.
What is the SMILES notation for 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine?
The canonical SMILES for 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine is CCNCCCCCc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine?
The InChIKey is AHYHKSGWFKDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-2-18-8-5-3-4-7-13-11-15-16(12-14(13)17)20-10-6-9-19-15/h11-12,18H,2-10H2,1H3.
What are the key properties of 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine?
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-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 5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine is sourced from PubChem (CID 65305381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).