(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine

C12H20N2 — CID 134345755

IUPAC(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine
SMILES[H]/N=C(C)/C(/C=C\N=C(C)C)=C/CCC
InChIInChI=1S/C12H20N2/c1-5-6-7-12(11(4)13)8-9-14-10(2)3/h7-9,13H,5-6H2,1-4H3/b9-8-,12-7+,13-11+
InChIKeyQOGRFFHGPHAGJA-FRMOZIHSSA-N
MW192.31 g/mol
LogP3.75
Rot. Bonds5

About (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine

(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine (PubChem CID 134345755) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine.

Molecular Properties

Compound Name(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine
PubChem CID134345755
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine
SMILES[H]/N=C(C)/C(/C=C\N=C(C)C)=C/CCC
InChIInChI=1S/C12H20N2/c1-5-6-7-12(11(4)13)8-9-14-10(2)3/h7-9,13H,5-6H2,1-4H3/b9-8-,12-7+,13-11+
InChIKeyQOGRFFHGPHAGJA-FRMOZIHSSA-N
XLogP3.75
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-Benzazocine
CID 17846319
1-[(7E)-7-fluoro-6-methylidene-5H-azocin-2-yl]ethanimine
CID 90725446
(3E)-3-fluoro-4-[[(5Z)-6-methyl-3-methylidene-4-propan-2-ylideneocta-5,7-dien-2-ylidene]amino]buta-1,3-dien-2-amine
CID 130336733
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(E)-1-[[(3E,5E)-3-ethenyl-6-(trifluoromethyl)nona-3,5-dien-2-ylidene]amino]prop-1-en-2-amine
CID 156184677
(3E,5Z)-3-fluoro-5-methyl-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 172361995
(5E)-4-(C,N-dimethylcarbonimidoyl)-6-fluoro-2-methylocta-1,3,5,7-tetraen-3-amine
CID 173707405
(1Z,4E)-1-(ethylideneamino)-5-[[(Z)-6-fluoro-5-methylidenehept-3-en-2-ylidene]amino]-4-methyl-3-methylidenepenta-1,4-dien-1-amine
CID 173816436
2,5-dimethyl-3H-azepine
CID 11819081
Benz[b]azocine
CID 23636810
Dibenzo[1,4]diazocine
CID 132427026
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 144796412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine?
The IUPAC name of (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine (CID 134345755) is (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine.
What is the SMILES notation for (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine?
The canonical SMILES for (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine is [H]/N=C(C)/C(/C=C\N=C(C)C)=C/CCC.
What is the InChIKey of (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine?
The InChIKey is QOGRFFHGPHAGJA-FRMOZIHSSA-N. The full InChI is InChI=1S/C12H20N2/c1-5-6-7-12(11(4)13)8-9-14-10(2)3/h7-9,13H,5-6H2,1-4H3/b9-8-,12-7+,13-11+.
What are the key properties of (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine?
(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine has a molecular weight of 192.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine is sourced from PubChem (CID 134345755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).