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

C19H32N2 — CID 155589735

IUPACethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILESCC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;
InChIKeyVIJJKQVOMYWOBB-JNUQNRJBSA-N
MW288.48 g/mol
LogP5.82
Rot. Bonds4

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

ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (PubChem CID 155589735) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine.

Molecular Properties

Compound Nameethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
PubChem CID155589735
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Nameethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILESCC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;
InChIKeyVIJJKQVOMYWOBB-JNUQNRJBSA-N
XLogP5.82
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.82
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

(7-butan-2-yl-8H-cyclohepta[b]pyridin-4-yl)methanamine
CID 91524962
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
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
(2E,4E)-2,5-dimethyl-N,N'-bis[(2E,4E)-5-methylnona-2,4-dien-2-yl]hexa-2,4-diene-1,6-diimine
CID 137504658
(2Z)-N-[(E)-but-2-en-2-yl]-2-ethylidenehexan-1-imine;ethanamine;ethane;2-methylpentane
CID 141876627
ethane;(2Z)-2-ethylidene-N-prop-1-en-2-ylhexan-1-imine;2-methylpentane;propane
CID 141876951
ethane;(2Z)-2-ethylidene-N-[(2E,4Z)-6-methyl-4-propylocta-2,4-dien-3-yl]hexan-1-imine
CID 141877333
ethanamine;4-methylheptane;(E)-3-methyl-N-prop-1-en-2-ylhex-2-en-1-imine
CID 141877387
ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine
CID 142939288
6-Methanimidoyl-2-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 146430751
(2Z,4E,6E,8Z)-6-butan-2-yl-2,4,5-trimethyl-9-N-methylidenetetradeca-2,4,6,8-tetraene-1,9-diimine
CID 155315991

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (CID 155589735) is ethane;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 ethane;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 ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine is CC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C.
What is the InChIKey of ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The InChIKey is VIJJKQVOMYWOBB-JNUQNRJBSA-N. The full InChI is InChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;.
What are the key properties of ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
ethane;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 288.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 155589735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).