2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine

C25H34N2 — CID 71234897

IUPAC2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine
SMILESCC1(C2=CC(C3C=CC=CC3)C(N)CC2)C=CCCC1NC1=CCCC=C1
InChIInChI=1S/C25H34N2/c1-25(17-9-8-14-24(25)27-21-12-6-3-7-13-21)20-15-16-23(26)22(18-20)19-10-4-2-5-11-19/h2,4-6,9-10,12-13,17-19,22-24,27H,3,7-8,11,14-16,26H2,1H3
InChIKeyJJQYGZBDVCOKQC-UHFFFAOYSA-N
MW362.56 g/mol
LogP5.33
Rot. Bonds4

About 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine

2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine (PubChem CID 71234897) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine
PubChem CID71234897
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Name2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine
SMILESCC1(C2=CC(C3C=CC=CC3)C(N)CC2)C=CCCC1NC1=CCCC=C1
InChIInChI=1S/C25H34N2/c1-25(17-9-8-14-24(25)27-21-12-6-3-7-13-21)20-15-16-23(26)22(18-20)19-10-4-2-5-11-19/h2,4-6,9-10,12-13,17-19,22-24,27H,3,7-8,11,14-16,26H2,1H3
InChIKeyJJQYGZBDVCOKQC-UHFFFAOYSA-N
XLogP5.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine with MolForge

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Related Compounds

4-(5-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-amine
CID 70913239
4-[(2S)-3-butyl-2-methyl-1,2-dihydropyridin-6-yl]-N-[2-[2-(2-fluoropent-4-enyl)cyclopropyl]ethyl]butan-1-amine
CID 155204879
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
CID 166648067
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine
CID 175619137
4-Methyl-4-neopentyl-2-propyltetrahydroquinoline
CID 139220214
N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine
CID 156797784
(5Z)-10,16-dimethyl-15-prop-2-enyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5-triene
CID 19879754
(5Z)-10,15,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5-triene
CID 19879762
1,1,2-trimethyl-9-pentyl-3,4,5,6,7,8-hexahydro-2H-phenanthridine
CID 20308077
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505365
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine?
The IUPAC name of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine (CID 71234897) is 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine.
What is the SMILES notation for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine?
The canonical SMILES for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine is CC1(C2=CC(C3C=CC=CC3)C(N)CC2)C=CCCC1NC1=CCCC=C1.
What is the InChIKey of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine?
The InChIKey is JJQYGZBDVCOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2/c1-25(17-9-8-14-24(25)27-21-12-6-3-7-13-21)20-15-16-23(26)22(18-20)19-10-4-2-5-11-19/h2,4-6,9-10,12-13,17-19,22-24,27H,3,7-8,11,14-16,26H2,1H3.
What are the key properties of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine?
2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine has a molecular weight of 362.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 71234897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).