4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine

C15H21NO2 — CID 79598163

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine
SMILESCNCCC=C(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO2/c1-12(5-3-8-16-2)13-6-7-14-15(11-13)18-10-4-9-17-14/h5-7,11,16H,3-4,8-10H2,1-2H3
InChIKeyOQKFIXZVCKSZCQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.86
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine (PubChem CID 79598163) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine
PubChem CID79598163
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine
SMILESCNCCC=C(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO2/c1-12(5-3-8-16-2)13-6-7-14-15(11-13)18-10-4-9-17-14/h5-7,11,16H,3-4,8-10H2,1-2H3
InChIKeyOQKFIXZVCKSZCQ-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.86
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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpent-3-en-1-amine
CID 79597976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
CID 82122112
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 103770457
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
CID 9057972
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(prop-2-enylamino)propan-1-one
CID 94273541

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine (CID 79598163) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine is CNCCC=C(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine?
The InChIKey is OQKFIXZVCKSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(5-3-8-16-2)13-6-7-14-15(11-13)18-10-4-9-17-14/h5-7,11,16H,3-4,8-10H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpent-3-en-1-amine is sourced from PubChem (CID 79598163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).