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

C13H17NO2 — CID 63967606

IUPAC(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h1,4-6,10H,2-3,7-9,14H2/b4-1+
InChIKeyOYDXRTCVVMJNIS-DAFODLJHSA-N
MW219.28 g/mol
LogP2.21
Rot. Bonds3

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

(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine (PubChem CID 63967606) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
PubChem CID63967606
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
SMILESNCC/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h1,4-6,10H,2-3,7-9,14H2/b4-1+
InChIKeyOYDXRTCVVMJNIS-DAFODLJHSA-N
XLogP2.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
CID 76997020
7-pent-1-enyl-1,5-benzodioxepin-3-one
CID 75295641
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
CID 110712183
5-(4-chlorobut-1-enyl)-2,3-dihydro-1-benzofuran
CID 170499269
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
CID 110712195
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine (CID 63967606) is (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine is NCC/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine?
The InChIKey is OYDXRTCVVMJNIS-DAFODLJHSA-N. The full InChI is InChI=1S/C13H17NO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h1,4-6,10H,2-3,7-9,14H2/b4-1+.
What are the key properties of (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine?
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine is sourced from PubChem (CID 63967606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).