(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine

C15H21NO2 — CID 117371420

IUPAC(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
SMILESCC(C)c1cc2c(cc1/C=C/CN)OCCCO2
InChIInChI=1S/C15H21NO2/c1-11(2)13-10-15-14(17-7-4-8-18-15)9-12(13)5-3-6-16/h3,5,9-11H,4,6-8,16H2,1-2H3/b5-3+
InChIKeyKSURDGZBQIURFN-HWKANZROSA-N
MW247.34 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine

(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine (PubChem CID 117371420) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
PubChem CID117371420
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
SMILESCC(C)c1cc2c(cc1/C=C/CN)OCCCO2
InChIInChI=1S/C15H21NO2/c1-11(2)13-10-15-14(17-7-4-8-18-15)9-12(13)5-3-6-16/h3,5,9-11H,4,6-8,16H2,1-2H3/b5-3+
InChIKeyKSURDGZBQIURFN-HWKANZROSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine with MolForge

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Related Compounds

8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
CID 117342264
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117301557
6-chloro-7-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922297
(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
CID 117298332
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine (CID 117371420) is (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine is CC(C)c1cc2c(cc1/C=C/CN)OCCCO2.
What is the InChIKey of (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine?
The InChIKey is KSURDGZBQIURFN-HWKANZROSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)13-10-15-14(17-7-4-8-18-15)9-12(13)5-3-6-16/h3,5,9-11H,4,6-8,16H2,1-2H3/b5-3+.
What are the key properties of (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine?
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine is sourced from PubChem (CID 117371420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).