N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine

C29H50FN — CID 123777948

IUPACN-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine
SMILESC=CC1CC(C)(CCCC)C(F)CCC1CNC1C(C)=C2CCC(CC(C)C2)C1(C)C
InChIInChI=1S/C29H50FN/c1-8-10-15-29(7)18-22(9-2)24(12-14-26(29)30)19-31-27-21(4)23-11-13-25(28(27,5)6)17-20(3)16-23/h9,20,22,24-27,31H,2,8,10-19H2,1,3-7H3
InChIKeyQRZSPWHVTFLXFA-UHFFFAOYSA-N
MW431.72 g/mol
LogP8.26
Rot. Bonds7

About N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine

N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine (PubChem CID 123777948) has the molecular formula C29H50FN and a molecular weight of 431.72 g/mol. Its IUPAC name is N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine.

Molecular Properties

Compound NameN-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine
PubChem CID123777948
Molecular FormulaC29H50FN
Molecular Weight431.72 g/mol
Exact Mass431.39
IUPAC NameN-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine
SMILESC=CC1CC(C)(CCCC)C(F)CCC1CNC1C(C)=C2CCC(CC(C)C2)C1(C)C
InChIInChI=1S/C29H50FN/c1-8-10-15-29(7)18-22(9-2)24(12-14-26(29)30)19-31-27-21(4)23-11-13-25(28(27,5)6)17-20(3)16-23/h9,20,22,24-27,31H,2,8,10-19H2,1,3-7H3
InChIKeyQRZSPWHVTFLXFA-UHFFFAOYSA-N
XLogP8.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.72
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine
CID 123543728
N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
CID 123673126
5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
CID 123780514
N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
CID 130256882
(E)-5-[(E)-2-fluoroprop-1-enyl]-N-[(Z)-hex-4-en-2-yl]-4-methylundec-9-en-1-amine
CID 135278063
4-fluoro-3-methyl-N-(3,3,8-trimethyldecan-2-yl)cyclohepta-2,4,6-trien-1-amine
CID 144167138
4-Tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
CID 91561481
(Z)-3-[(2S)-2,3-dimethylbutyl]-6-methyl-N-[(3R)-2,2,4-trimethylpentan-3-yl]dec-7-en-2-amine
CID 122500269
N,3,3,6,11-pentamethyltetradeca-1,5-dien-7-amine
CID 123773852
N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine
CID 138662156
4-cycloheptyl-N-ethylcyclohepta-2,4-dien-1-amine;ethane
CID 143961293
(Z)-N-(5-tert-butyloct-6-en-2-yl)-6-ethyl-2-methyl-5-propylnon-3-en-1-amine
CID 144314869

Frequently Asked Questions

What is the IUPAC name of N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine?
The IUPAC name of N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine (CID 123777948) is N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine.
What is the SMILES notation for N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine?
The canonical SMILES for N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine is C=CC1CC(C)(CCCC)C(F)CCC1CNC1C(C)=C2CCC(CC(C)C2)C1(C)C.
What is the InChIKey of N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine?
The InChIKey is QRZSPWHVTFLXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50FN/c1-8-10-15-29(7)18-22(9-2)24(12-14-26(29)30)19-31-27-21(4)23-11-13-25(28(27,5)6)17-20(3)16-23/h9,20,22,24-27,31H,2,8,10-19H2,1,3-7H3.
What are the key properties of N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine?
N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine has a molecular weight of 431.72 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butyl-2-ethenyl-5-fluoro-4-methylcycloheptyl)methyl]-2,4,4,7-tetramethylbicyclo[3.3.2]dec-1-en-3-amine is sourced from PubChem (CID 123777948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).