1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene

C36H49N — CID 142394723

IUPAC1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene
SMILESC=C(N)c1ccccc1-c1ccc(C2=CCCC=C2)cc1.C=CC.CC.CC.CCc1ccccc1C
InChIInChI=1S/C20H19N.C9H12.C3H6.2C2H6/c1-15(21)19-9-5-6-10-20(19)18-13-11-17(12-14-18)16-7-3-2-4-8-16;1-3-9-7-5-4-6-8(9)2;1-3-2;2*1-2/h3,5-14H,1-2,4,21H2;4-7H,3H2,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyHFQMYEGSSRFGHZ-UHFFFAOYSA-N
MW495.80 g/mol
LogP10.82
Rot. Bonds4

About 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene

1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene (PubChem CID 142394723) has the molecular formula C36H49N and a molecular weight of 495.80 g/mol. Its IUPAC name is 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene.

Molecular Properties

Compound Name1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene
PubChem CID142394723
Molecular FormulaC36H49N
Molecular Weight495.80 g/mol
Exact Mass495.39
IUPAC Name1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene
SMILESC=C(N)c1ccccc1-c1ccc(C2=CCCC=C2)cc1.C=CC.CC.CC.CCc1ccccc1C
InChIInChI=1S/C20H19N.C9H12.C3H6.2C2H6/c1-15(21)19-9-5-6-10-20(19)18-13-11-17(12-14-18)16-7-3-2-4-8-16;1-3-9-7-5-4-6-8(9)2;1-3-2;2*1-2/h3,5-14H,1-2,4,21H2;4-7H,3H2,1-2H3;3H,1H2,2H3;2*1-2H3
InChIKeyHFQMYEGSSRFGHZ-UHFFFAOYSA-N
XLogP10.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene?
The IUPAC name of 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene (CID 142394723) is 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene.
What is the SMILES notation for 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene?
The canonical SMILES for 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene is C=C(N)c1ccccc1-c1ccc(C2=CCCC=C2)cc1.C=CC.CC.CC.CCc1ccccc1C.
What is the InChIKey of 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene?
The InChIKey is HFQMYEGSSRFGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N.C9H12.C3H6.2C2H6/c1-15(21)19-9-5-6-10-20(19)18-13-11-17(12-14-18)16-7-3-2-4-8-16;1-3-9-7-5-4-6-8(9)2;1-3-2;2*1-2/h3,5-14H,1-2,4,21H2;4-7H,3H2,1-2H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene?
1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene has a molecular weight of 495.80 g/mol, XLogP of 10.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene is sourced from PubChem (CID 142394723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).