N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane

C19H33N3 — CID 142230331

IUPACN-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane
SMILESCC.CCC1CCC(NCC2=CC(=N\C)/C(=N/C)C=C2)CC1
InChIInChI=1S/C17H27N3.C2H6/c1-4-13-5-8-15(9-6-13)20-12-14-7-10-16(18-2)17(11-14)19-3;1-2/h7,10-11,13,15,20H,4-6,8-9,12H2,1-3H3;1-2H3/b18-16+,19-17+;
InChIKeyNCCIXPFMPNQKGO-UVZMXQQFSA-N
MW303.49 g/mol
LogP4.21
Rot. Bonds4

About N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane

N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane (PubChem CID 142230331) has the molecular formula C19H33N3 and a molecular weight of 303.49 g/mol. Its IUPAC name is N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane.

Molecular Properties

Compound NameN-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane
PubChem CID142230331
Molecular FormulaC19H33N3
Molecular Weight303.49 g/mol
Exact Mass303.27
IUPAC NameN-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane
SMILESCC.CCC1CCC(NCC2=CC(=N\C)/C(=N/C)C=C2)CC1
InChIInChI=1S/C17H27N3.C2H6/c1-4-13-5-8-15(9-6-13)20-12-14-7-10-16(18-2)17(11-14)19-3;1-2/h7,10-11,13,15,20H,4-6,8-9,12H2,1-3H3;1-2H3/b18-16+,19-17+;
InChIKeyNCCIXPFMPNQKGO-UVZMXQQFSA-N
XLogP4.21
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane with MolForge

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Related Compounds

2-Ethylimino-5-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]pentan-1-amine
CID 123714233
(2Z)-4-(6-fluoro-5-methyl-1,2-dihydropyridin-2-yl)-N-methyl-1-(4-methylcyclohexyl)penta-2,4-dien-1-imine
CID 141810185
1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
CID 154993301
2-Ethylimino-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]hexan-1-amine
CID 167217054
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine
CID 153383279
4-cyclohexa-2,4-dien-1-yl-N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,5,6,7-tetrahydro-1H-quinolin-8-imine
CID 70955557
N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
CID 88530086
(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
CID 88992140
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
(4Z,6E)-N-cyclohex-2-en-1-yl-2-[4-(2,3-dihydropyridin-4-yl)cyclohex-3-en-1-yl]-3,7-dimethyl-2-azabicyclo[6.3.1]dodeca-4,6,10-trien-9-amine
CID 89531199
N-(2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2,3-dihydroquinolin-3-amine
CID 89531216
4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline
CID 90231033

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane?
The IUPAC name of N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane (CID 142230331) is N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane.
What is the SMILES notation for N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane?
The canonical SMILES for N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane is CC.CCC1CCC(NCC2=CC(=N\C)/C(=N/C)C=C2)CC1.
What is the InChIKey of N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane?
The InChIKey is NCCIXPFMPNQKGO-UVZMXQQFSA-N. The full InChI is InChI=1S/C17H27N3.C2H6/c1-4-13-5-8-15(9-6-13)20-12-14-7-10-16(18-2)17(11-14)19-3;1-2/h7,10-11,13,15,20H,4-6,8-9,12H2,1-3H3;1-2H3/b18-16+,19-17+;.
What are the key properties of N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane?
N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane has a molecular weight of 303.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane is sourced from PubChem (CID 142230331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).