N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine

C21H23N — CID 143402106

IUPACN-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C)C1=CC=CCC(N(C)C2=CC=CC=CC2)=C1
InChIInChI=1S/C21H23N/c1-4-12-18(5-2)19-13-10-11-16-21(17-19)22(3)20-14-8-6-7-9-15-20/h4-14,17H,1-2,15-16H2,3H3/b18-12+
InChIKeyOAMHDFYMANCLRW-LDADJPATSA-N
MW289.42 g/mol
LogP5.39
Rot. Bonds5

About N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine

N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 143402106) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID143402106
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC NameN-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C)C1=CC=CCC(N(C)C2=CC=CC=CC2)=C1
InChIInChI=1S/C21H23N/c1-4-12-18(5-2)19-13-10-11-16-21(17-19)22(3)20-14-8-6-7-9-15-20/h4-14,17H,1-2,15-16H2,3H3/b18-12+
InChIKeyOAMHDFYMANCLRW-LDADJPATSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
CID 146385505
2-(fluoromethyl)-N-[(2Z,4E)-hexa-2,4-dien-2-yl]-N,3,4-trimethylcyclohepta-1,3,5-trien-1-amine
CID 167244767
N-(2-fluoroethyl)-N,4-dimethylcyclohepta-1,3,5-trien-1-amine
CID 142308849
N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine
CID 142309136
2,4,8-Trimethyl-10,10a-dihydropyrido[1,2-a]azepine
CID 21597245
1-Methyl-6-methylidene-2,3-di(propan-2-yl)pyridine
CID 20701235
N-[(4-ethylbenzene-5-id-1-yl)methyl]-N-prop-1-en-2-ylprop-1-en-2-amine;ruthenium(1+)
CID 59758256
N,N-diethyl-6-methylidenecyclohexa-1,3-dien-1-amine
CID 69005154
7-Cyclohepta-1,3-dien-1-yl-1-methyl-2,3-dihydroazepine
CID 87166546
(2E)-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propylocta-2,6-dien-1-amine
CID 88927966
(2Z)-3,7-dimethyl-N-(4-methylpenta-1,3-dien-2-yl)-N-prop-2-enylocta-2,6-dien-1-amine
CID 88927977

Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine (CID 143402106) is N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine is C=C/C=C(\C=C)C1=CC=CCC(N(C)C2=CC=CC=CC2)=C1.
What is the InChIKey of N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is OAMHDFYMANCLRW-LDADJPATSA-N. The full InChI is InChI=1S/C21H23N/c1-4-12-18(5-2)19-13-10-11-16-21(17-19)22(3)20-14-8-6-7-9-15-20/h4-14,17H,1-2,15-16H2,3H3/b18-12+.
What are the key properties of N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine?
N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 289.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143402106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).