N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine

C26H51N — CID 139317301

IUPACN-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine
SMILESC=CC(C(C)CN(C)C(=C)CCCCCCCCCCC)C(C)C(C)CC
InChIInChI=1S/C26H51N/c1-9-12-13-14-15-16-17-18-19-20-24(6)27(8)21-23(5)26(11-3)25(7)22(4)10-2/h11,22-23,25-26H,3,6,9-10,12-21H2,1-2,4-5,7-8H3
InChIKeyMLGDAEYTCFQDEN-UHFFFAOYSA-N
MW377.70 g/mol
LogP8.47
Rot. Bonds18

About N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine

N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine (PubChem CID 139317301) has the molecular formula C26H51N and a molecular weight of 377.70 g/mol. Its IUPAC name is N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine.

Molecular Properties

Compound NameN-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine
PubChem CID139317301
Molecular FormulaC26H51N
Molecular Weight377.70 g/mol
Exact Mass377.40
IUPAC NameN-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine
SMILESC=CC(C(C)CN(C)C(=C)CCCCCCCCCCC)C(C)C(C)CC
InChIInChI=1S/C26H51N/c1-9-12-13-14-15-16-17-18-19-20-24(6)27(8)21-23(5)26(11-3)25(7)22(4)10-2/h11,22-23,25-26H,3,6,9-10,12-21H2,1-2,4-5,7-8H3
InChIKeyMLGDAEYTCFQDEN-UHFFFAOYSA-N
XLogP8.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N,3,6-trimethyl-N-(2-methylidenebutyl)dec-1-en-2-amine
CID 155274657
N,N-diethyl-3,7,11-trimethyldodec-1-en-1-amine
CID 170847923
N,N,2,5-tetraethylhept-6-en-1-amine
CID 170847767
N,N,4-trimethylpentadec-1-en-6-amine
CID 170848016
N,N-diethyl-6-methylnon-8-en-1-amine
CID 170848095
N,N,6-triethyloct-7-en-1-amine
CID 170848098
N,N,2-triethyldec-9-en-1-amine
CID 17825202
(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine
CID 18717522
1-Hex-1-enyl-2-non-8-en-2-ylpyrrolidine
CID 53932069
2,6-Dimethyl-2,3,5-tripentyl-1-prop-2-enyl-3,4-dihydropyridine
CID 67749560
N-[(2-cyclohex-3-en-1-ylcyclopropyl)methyl]-N,3,3-trimethylbut-1-en-2-amine
CID 68302053
3-cyclohex-3-en-1-yl-N-(1-cyclopropylethenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 68302140

Frequently Asked Questions

What is the IUPAC name of N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine?
The IUPAC name of N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine (CID 139317301) is N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine.
What is the SMILES notation for N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine?
The canonical SMILES for N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine is C=CC(C(C)CN(C)C(=C)CCCCCCCCCCC)C(C)C(C)CC.
What is the InChIKey of N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine?
The InChIKey is MLGDAEYTCFQDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N/c1-9-12-13-14-15-16-17-18-19-20-24(6)27(8)21-23(5)26(11-3)25(7)22(4)10-2/h11,22-23,25-26H,3,6,9-10,12-21H2,1-2,4-5,7-8H3.
What are the key properties of N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine?
N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine has a molecular weight of 377.70 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-2,4,5-trimethylheptyl)-N-methyltridec-1-en-2-amine is sourced from PubChem (CID 139317301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).