N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine

C29H46FN — CID 123489149

IUPACN-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
SMILESC=CC1(CCCC)CC(C)(CC)C(F)CCC1CN(C)C1=C=C2CCCC1=CC2CC
InChIInChI=1S/C29H46FN/c1-7-11-17-29(10-4)21-28(5,9-3)27(30)16-15-25(29)20-31(6)26-19-23-13-12-14-24(26)18-22(23)8-2/h10,18,22,25,27H,4,7-9,11-17,20-21H2,1-3,5-6H3
InChIKeyVMUWJDKZJMNXGD-UHFFFAOYSA-N
MW427.69 g/mol
LogP8.39
Rot. Bonds9

About N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine

N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine (PubChem CID 123489149) has the molecular formula C29H46FN and a molecular weight of 427.69 g/mol. Its IUPAC name is N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine.

Molecular Properties

Compound NameN-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
PubChem CID123489149
Molecular FormulaC29H46FN
Molecular Weight427.69 g/mol
Exact Mass427.36
IUPAC NameN-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
SMILESC=CC1(CCCC)CC(C)(CC)C(F)CCC1CN(C)C1=C=C2CCCC1=CC2CC
InChIInChI=1S/C29H46FN/c1-7-11-17-29(10-4)21-28(5,9-3)27(30)16-15-25(29)20-31(6)26-19-23-13-12-14-24(26)18-22(23)8-2/h10,18,22,25,27H,4,7-9,11-17,20-21H2,1-3,5-6H3
InChIKeyVMUWJDKZJMNXGD-UHFFFAOYSA-N
XLogP8.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine with MolForge

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Related Compounds

N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
N-[2-(4-fluoro-9,9-dimethylcyclononen-1-yl)ethyl]-N,3,5,5,6-pentamethyl-4-(3,7,8-trimethylnonan-2-yl)cyclohexa-1,3-dien-1-amine
CID 124035592
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
CID 130371001
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine
CID 134256209
3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete
CID 135294976
1-[2-[3-(2-Fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine
CID 143036941
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
5-[(Z)-but-1-enyl]-3-cyclopentyl-3-decan-4-yl-4-ethyl-1-(2-fluoroethyl)-2,6-dihydropyridine
CID 166724511
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 143036997

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine?
The IUPAC name of N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine (CID 123489149) is N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine.
What is the SMILES notation for N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine?
The canonical SMILES for N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine is C=CC1(CCCC)CC(C)(CC)C(F)CCC1CN(C)C1=C=C2CCCC1=CC2CC.
What is the InChIKey of N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine?
The InChIKey is VMUWJDKZJMNXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46FN/c1-7-11-17-29(10-4)21-28(5,9-3)27(30)16-15-25(29)20-31(6)26-19-23-13-12-14-24(26)18-22(23)8-2/h10,18,22,25,27H,4,7-9,11-17,20-21H2,1-3,5-6H3.
What are the key properties of N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine?
N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine has a molecular weight of 427.69 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine is sourced from PubChem (CID 123489149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).