4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane

C17H21NO2 — CID 145343117

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane
SMILESCC.NC1=CC=C(/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H15NO2.C2H6/c16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14;1-2/h1-3,5-6,8-9H,4,7,10,16H2;1-2H3/b2-1+;
InChIKeyNBASKQCOHAOQJF-TYYBGVCCSA-N
MW271.36 g/mol
LogP4.02
Rot. Bonds2

About 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane (PubChem CID 145343117) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane
PubChem CID145343117
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane
SMILESCC.NC1=CC=C(/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H15NO2.C2H6/c16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14;1-2/h1-3,5-6,8-9H,4,7,10,16H2;1-2H3/b2-1+;
InChIKeyNBASKQCOHAOQJF-TYYBGVCCSA-N
XLogP4.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
CID 146600036

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane (CID 145343117) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane is CC.NC1=CC=C(/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane?
The InChIKey is NBASKQCOHAOQJF-TYYBGVCCSA-N. The full InChI is InChI=1S/C15H15NO2.C2H6/c16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14;1-2/h1-3,5-6,8-9H,4,7,10,16H2;1-2H3/b2-1+;.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane has a molecular weight of 271.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]cyclohexa-1,3-dien-1-amine;ethane is sourced from PubChem (CID 145343117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).