[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine

C27H35N3 — CID 136611139

IUPAC[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine
SMILESCC1=CCCC(C(/N=C2\NC=CC(C)C2CN)(C2=CCCC=C2)C2=CCCC=C2)=C1
InChIInChI=1S/C27H35N3/c1-20-10-9-15-24(18-20)27(22-11-5-3-6-12-22,23-13-7-4-8-14-23)30-26-25(19-28)21(2)16-17-29-26/h5,7,10-14,16-18,21,25H,3-4,6,8-9,15,19,28H2,1-2H3,(H,29,30)
InChIKeyOGWQZOOSZPTCKY-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.67
Rot. Bonds5

About [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine

[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine (PubChem CID 136611139) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine
PubChem CID136611139
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine
SMILESCC1=CCCC(C(/N=C2\NC=CC(C)C2CN)(C2=CCCC=C2)C2=CCCC=C2)=C1
InChIInChI=1S/C27H35N3/c1-20-10-9-15-24(18-20)27(22-11-5-3-6-12-22,23-13-7-4-8-14-23)30-26-25(19-28)21(2)16-17-29-26/h5,7,10-14,16-18,21,25H,3-4,6,8-9,15,19,28H2,1-2H3,(H,29,30)
InChIKeyOGWQZOOSZPTCKY-UHFFFAOYSA-N
XLogP5.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine with MolForge

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Related Compounds

4-(2,4,6-trimethylcyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 68252203
2-cyclohexyl-5-methyl-3a,9,9a,9b-tetrahydro-1H-perimidine
CID 123388354
2-(3,4-dihydropyridin-3-yl)-6-(2,3-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6,7-dihydroquinazolin-4-amine
CID 135128003
[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine
CID 138528198
2-(1,2,3,6-tetrahydropyridin-3-yl)-3a,4,6a,9b-tetrahydro-1H-perimidine
CID 143088257
ethane;ethene;(Z)-N-[(E)-4-[(6-ethylcyclohexa-1,5-dien-1-yl)amino]but-1-enyl]-3-methyl-2-propan-2-yl-N'-[(E)-prop-1-enyl]pent-3-enimidamide
CID 143659652
1,2,4a,5-tetrahydronaphthalene;ethane;4-methyl-N-[2-(2H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]pentan-1-amine
CID 144188966
(Z)-N-[(E)-4-[(6-ethylcyclohexa-1,5-dien-1-yl)amino]but-1-enyl]-3-methyl-2-propan-2-yl-N'-[(E)-prop-1-enyl]pent-3-enimidamide
CID 143659653

Frequently Asked Questions

What is the IUPAC name of [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine?
The IUPAC name of [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine (CID 136611139) is [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine.
What is the SMILES notation for [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine?
The canonical SMILES for [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine is CC1=CCCC(C(/N=C2\NC=CC(C)C2CN)(C2=CCCC=C2)C2=CCCC=C2)=C1.
What is the InChIKey of [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine?
The InChIKey is OGWQZOOSZPTCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-20-10-9-15-24(18-20)27(22-11-5-3-6-12-22,23-13-7-4-8-14-23)30-26-25(19-28)21(2)16-17-29-26/h5,7,10-14,16-18,21,25H,3-4,6,8-9,15,19,28H2,1-2H3,(H,29,30).
What are the key properties of [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine?
[2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine has a molecular weight of 401.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(cyclohexa-1,5-dien-1-yl)-(3-methylcyclohexa-1,3-dien-1-yl)methyl]imino-4-methyl-3,4-dihydro-1H-pyridin-3-yl]methanamine is sourced from PubChem (CID 136611139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).