N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine

C18H28N2 — CID 91045781

IUPACN-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
SMILESC=C(/C=C\C(C)=N\C)C(C)C1=CCCC=C1C(C)NC
InChIInChI=1S/C18H28N2/c1-13(11-12-14(2)19-5)15(3)17-9-7-8-10-18(17)16(4)20-6/h9-12,15-16,20H,1,7-8H2,2-6H3/b12-11-,19-14+
InChIKeyWLBYRGMMESXRCR-OFXOEXFISA-N
MW272.44 g/mol
LogP4.08
Rot. Bonds6

About N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine

N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 91045781) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID91045781
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
SMILESC=C(/C=C\C(C)=N\C)C(C)C1=CCCC=C1C(C)NC
InChIInChI=1S/C18H28N2/c1-13(11-12-14(2)19-5)15(3)17-9-7-8-10-18(17)16(4)20-6/h9-12,15-16,20H,1,7-8H2,2-6H3/b12-11-,19-14+
InChIKeyWLBYRGMMESXRCR-OFXOEXFISA-N
XLogP4.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.08
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

4-[(3Z,5Z)-7-imino-3-(trifluoromethyl)octa-1,3,5-trien-4-yl]-N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 123755567
1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
CID 154993301
(3R)-N-[[(3E)-3-[(Z)-but-2-enylidene]cyclohexyl]methyl]-2,4-dimethylpent-1-en-3-amine
CID 88588511
(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
N-(2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2,3-dihydroquinolin-3-amine
CID 89531216
1-N-[(Z,3E)-3-(2-iminoethylidene)hex-4-en-2-yl]-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89643452
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
2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium
CID 91135166
1-(6-ethyl-4,4-dimethyl-2,3,6,7-tetrahydrocyclohepta[b]pyridin-7-yl)-N-methylethanamine
CID 91470543
5,9-Dimethyl-1,2,4a,8,10a,10b-hexahydro-1,10-phenanthroline
CID 91561084
N-methyl-2-(3-methyl-4-methyliminocyclopent-2-en-1-yl)ethanamine
CID 123472772
5-ethyl-8-imino-N-methyl-2-(3-methylidenehexa-1,4-dienyl)non-3-ene-1,9-diamine
CID 123745497

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine (CID 91045781) is N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine is C=C(/C=C\C(C)=N\C)C(C)C1=CCCC=C1C(C)NC.
What is the InChIKey of N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is WLBYRGMMESXRCR-OFXOEXFISA-N. The full InChI is InChI=1S/C18H28N2/c1-13(11-12-14(2)19-5)15(3)17-9-7-8-10-18(17)16(4)20-6/h9-12,15-16,20H,1,7-8H2,2-6H3/b12-11-,19-14+.
What are the key properties of N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine?
N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 272.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 91045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).