(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine

C24H32N2 — CID 89530976

IUPAC(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine
SMILESC/C/1=C\C=C/CNC2C1=C(C=CC2)NC3CCC(CC3)C4=CC=CCC4
InChIInChI=1S/C24H32N2/c1-18-8-5-6-17-25-22-11-7-12-23(24(18)22)26-21-15-13-20(14-16-21)19-9-3-2-4-10-19/h2-3,5-9,12,20-22,25-26H,4,10-11,13-17H2,1H3/b6-5-,18-8+
InChIKeyPPQOGVGUQAECLV-CWXWLJRESA-N
MW348.50 g/mol
LogP4.40
Rot. Bonds3

About (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine

(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine (PubChem CID 89530976) has the molecular formula C24H32N2 and a molecular weight of 348.50 g/mol. Its IUPAC name is (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine.

Molecular Properties

Compound Name(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine
PubChem CID89530976
Molecular FormulaC24H32N2
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine
SMILESC/C/1=C\C=C/CNC2C1=C(C=CC2)NC3CCC(CC3)C4=CC=CCC4
InChIInChI=1S/C24H32N2/c1-18-8-5-6-17-25-22-11-7-12-23(24(18)22)26-21-15-13-20(14-16-21)19-9-3-2-4-10-19/h2-3,5-9,12,20-22,25-26H,4,10-11,13-17H2,1H3/b6-5-,18-8+
InChIKeyPPQOGVGUQAECLV-CWXWLJRESA-N
XLogP4.40
TPSA24.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity694

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
CID 139423605
N-[(3Z)-6-ethyl-4-[(E)-4-fluoro-4-methylpent-2-en-3-yl]octa-1,3-dien-2-yl]cyclohexanamine
CID 156099488
1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine
CID 175613106
Hexahydrocycloocta[b]indol
CID 91870301
n-Butyloctahydro-acridine
CID 129690727
4-Methyloctahydroacridine
CID 129793514
3-methyl-2-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 164681346
4-[[4-[[(4R)-4-isopropenylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexanamine
CID 6480545
4-[[4-[[(4E)-1,5,9-trimethyldeca-4,8-dienyl]amino]cyclohexyl]methyl]cyclohexanamine
CID 6480547
4-[[4-[[(3S)-3,7-dimethyloct-6-enyl]amino]cyclohexyl]methyl]cyclohexanamine
CID 6480564
1,1,2-trimethyl-9-pentyl-3,4,5,6,7,8-hexahydro-2H-phenanthridine
CID 20308077
2-Cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
CID 54159262

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine?
The IUPAC name of (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine (CID 89530976) is (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine.
What is the SMILES notation for (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine?
The canonical SMILES for (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine is C/C/1=C\C=C/CNC2C1=C(C=CC2)NC3CCC(CC3)C4=CC=CCC4.
What is the InChIKey of (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine?
The InChIKey is PPQOGVGUQAECLV-CWXWLJRESA-N. The full InChI is InChI=1S/C24H32N2/c1-18-8-5-6-17-25-22-11-7-12-23(24(18)22)26-21-15-13-20(14-16-21)19-9-3-2-4-10-19/h2-3,5-9,12,20-22,25-26H,4,10-11,13-17H2,1H3/b6-5-,18-8+.
What are the key properties of (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine?
(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine has a molecular weight of 348.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine is sourced from PubChem (CID 89530976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).