N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine

C13H18FN — CID 103527765

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(F)cc1C
InChIInChI=1S/C13H18FN/c1-10(2)6-7-15-9-12-4-5-13(14)8-11(12)3/h4-6,8,15H,7,9H2,1-3H3
InChIKeyZKECDDBCWJHLPF-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine

N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527765) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527765
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(F)cc1C
InChIInChI=1S/C13H18FN/c1-10(2)6-7-15-9-12-4-5-13(14)8-11(12)3/h4-6,8,15H,7,9H2,1-3H3
InChIKeyZKECDDBCWJHLPF-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-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

4-fluoro-2-methyl-N-(3-methylbut-2-enyl)aniline
CID 103604424
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103528017
N-[(4-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570448
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
(Z)-5-(4-fluoro-2-methylphenyl)-4-methylpent-3-en-1-amine
CID 114350051
[1-[[(4-fluoro-2-methylphenyl)methylamino]methyl]cyclohexyl]methanol
CID 112697662
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114349189
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019
N-[(4-fluoro-2-methylphenyl)methyl]-5-iodopentan-1-amine
CID 107320083
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 65246100
2-ethyl-2-[(4-fluoro-2-methylphenyl)methylamino]propane-1,3-diol
CID 107864906

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine (CID 103527765) is N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(F)cc1C.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is ZKECDDBCWJHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-10(2)6-7-15-9-12-4-5-13(14)8-11(12)3/h4-6,8,15H,7,9H2,1-3H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 207.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).