N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine

C17H26FN — CID 102641413

IUPACN-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1cc(F)ccc1C
InChIInChI=1S/C17H26FN/c1-7-17(6,12-19-16(3,4)5)11-14-10-15(18)9-8-13(14)2/h7-10,19H,1,11-12H2,2-6H3
InChIKeyHFGVAXMYYWDUEI-UHFFFAOYSA-N
MW263.40 g/mol
LogP4.26
Rot. Bonds5

About N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine

N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine (PubChem CID 102641413) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine
PubChem CID102641413
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC NameN-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1cc(F)ccc1C
InChIInChI=1S/C17H26FN/c1-7-17(6,12-19-16(3,4)5)11-14-10-15(18)9-8-13(14)2/h7-10,19H,1,11-12H2,2-6H3
InChIKeyHFGVAXMYYWDUEI-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.26
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-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpentan-1-amine
CID 105374927
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640578
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641300
1-(5-fluoro-2-methylphenyl)-N,2-dimethylpropan-2-amine
CID 83698852
2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640414
N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
CID 105372913
4-(5-fluoro-2-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 105376290

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine (CID 102641413) is N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine is C=CC(C)(CNC(C)(C)C)Cc1cc(F)ccc1C.
What is the InChIKey of N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine?
The InChIKey is HFGVAXMYYWDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN/c1-7-17(6,12-19-16(3,4)5)11-14-10-15(18)9-8-13(14)2/h7-10,19H,1,11-12H2,2-6H3.
What are the key properties of N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine?
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine has a molecular weight of 263.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).