N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine

C17H26N2 — CID 155589736

IUPACN-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILES[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18/h6-7,9-14,18H,8H2,1-5H3/b15-6?,16-7-,17-9+,18-10+,19-11+
InChIKeyXSBITEPWNLBALD-KOPRWDQNSA-N
MW258.41 g/mol
LogP4.80
Rot. Bonds4

About N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine

N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (PubChem CID 155589736) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine.

Molecular Properties

Compound NameN-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
PubChem CID155589736
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILES[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18/h6-7,9-14,18H,8H2,1-5H3/b15-6?,16-7-,17-9+,18-10+,19-11+
InChIKeyXSBITEPWNLBALD-KOPRWDQNSA-N
XLogP4.80
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(7Z)-5-methylcycloocta-1,7-dien-1-yl]prop-2-en-1-imine
CID 91413102
(7-butan-2-yl-8H-cyclohepta[b]pyridin-4-yl)methanamine
CID 91524962
N'-(6,8,9-trimethyldeca-2,4-dien-4-yl)ethane-1,2-diimine
CID 123315279
(4E,6Z)-2-methylidene-7-(2-methylpropyl)-3H-azocine
CID 123484113
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
CID 123899882
3-Methyl-6-(3-methyl-3,4-dihydropyridin-6-yl)-4,5-dihydroazocine
CID 123985620
(3E,5E,7R)-5-(butylideneamino)-6,7-dimethylnona-1,3,5-trien-4-amine
CID 126593849
2,4-dimethyl-N-[(2Z,4Z)-3-(prop-1-en-2-yliminomethyl)hepta-2,4-dien-4-yl]dec-1-en-3-imine
CID 126660744
4-[[[(E)-3-(4-aminocyclohexa-1,3-dien-1-yl)prop-2-enylidene]amino]methyl]-6-methylcyclohexa-1,3-dien-1-amine
CID 129254493
(3E,5Z)-4-ethyl-5-methyl-3-(methyliminomethyl)octa-1,3,5,7-tetraen-2-amine
CID 134419995
(2E,3Z)-3-(3-ethylhexylidene)-2-prop-2-enylidenepyridine
CID 137505173
(2Z)-N-[(E)-but-2-en-2-yl]-2-ethylidenehexan-1-imine;ethanamine;ethane;2-methylpentane
CID 141876627

Frequently Asked Questions

What is the IUPAC name of N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The IUPAC name of N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (CID 155589736) is N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine.
What is the SMILES notation for N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The canonical SMILES for N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine is [H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C.
What is the InChIKey of N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The InChIKey is XSBITEPWNLBALD-KOPRWDQNSA-N. The full InChI is InChI=1S/C17H26N2/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18/h6-7,9-14,18H,8H2,1-5H3/b15-6?,16-7-,17-9+,18-10+,19-11+.
What are the key properties of N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine has a molecular weight of 258.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine is sourced from PubChem (CID 155589736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).