N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine

C18H28N2 — CID 143440452

IUPACN-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine
SMILES[H]/N=C/C(C)=C(\C)N(C)C(C=C(C)C)C1=C(C)C=CCC1
InChIInChI=1S/C18H28N2/c1-13(2)11-18(17-10-8-7-9-14(17)3)20(6)16(5)15(4)12-19/h7,9,11-12,18-19H,8,10H2,1-6H3/b16-15+,19-12+
InChIKeyXESRCJGPAAUWBN-MMVWDLOFSA-N
MW272.44 g/mol
LogP4.86
Rot. Bonds5

About N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine

N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine (PubChem CID 143440452) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine
PubChem CID143440452
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine
SMILES[H]/N=C/C(C)=C(\C)N(C)C(C=C(C)C)C1=C(C)C=CCC1
InChIInChI=1S/C18H28N2/c1-13(2)11-18(17-10-8-7-9-14(17)3)20(6)16(5)15(4)12-19/h7,9,11-12,18-19H,8,10H2,1-6H3/b16-15+,19-12+
InChIKeyXESRCJGPAAUWBN-MMVWDLOFSA-N
XLogP4.86
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine
CID 145092299
[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine
CID 130390383
(3Z)-3-ethenyl-N,4-dimethyl-6-(methyliminomethyl)-N-propan-2-ylhepta-1,3,6-trien-2-amine
CID 132223438
N,N-dipropyl-5,6-dihydrocyclopenta[f]isoindol-6-amine
CID 140994193
(2Z)-N-methyl-2-(1-methylpiperidin-2-yl)penta-2,4-dien-1-imine
CID 143420751
N,N-dimethyl-1-[(1E)-1-(5-methylidene-2,3-dihydropyridin-4-ylidene)prop-2-enyl]piperidin-4-amine
CID 144729414
(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane
CID 145092298
ethane;N-methyl-1-[1-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydroazepin-6-yl]methanimine
CID 145121617
N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine
CID 145498108
1-[(5Z,6E)-6-[(Z)-but-2-enylidene]-5-ethylidene-4-methyl-2-methylidene-3-pyridinyl]-N-[(3Z)-penta-1,3-dien-2-yl]methanimine
CID 154931924
(1Z,3E)-4-[2-(2,6-dimethyl-2H-pyridin-1-yl)ethyl]hepta-1,3-dien-1-amine
CID 166649585
5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine
CID 167162442

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine?
The IUPAC name of N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine (CID 143440452) is N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine.
What is the SMILES notation for N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine?
The canonical SMILES for N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine is [H]/N=C/C(C)=C(\C)N(C)C(C=C(C)C)C1=C(C)C=CCC1.
What is the InChIKey of N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine?
The InChIKey is XESRCJGPAAUWBN-MMVWDLOFSA-N. The full InChI is InChI=1S/C18H28N2/c1-13(2)11-18(17-10-8-7-9-14(17)3)20(6)16(5)15(4)12-19/h7,9,11-12,18-19H,8,10H2,1-6H3/b16-15+,19-12+.
What are the key properties of N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine?
N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine has a molecular weight of 272.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine is sourced from PubChem (CID 143440452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).