3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine

C16H26FN — CID 106882869

IUPAC3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(C)cc(C)cc1F
InChIInChI=1S/C16H26FN/c1-6-7-18-10-13(4)14(5)16-12(3)8-11(2)9-15(16)17/h8-9,13-14,18H,6-7,10H2,1-5H3
InChIKeyJAIQYPYGDUAUKQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine

3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine (PubChem CID 106882869) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
PubChem CID106882869
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(C)cc(C)cc1F
InChIInChI=1S/C16H26FN/c1-6-7-18-10-13(4)14(5)16-12(3)8-11(2)9-15(16)17/h8-9,13-14,18H,6-7,10H2,1-5H3
InChIKeyJAIQYPYGDUAUKQ-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-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

2-(propylamino)-1-(2,4,6-trimethylphenyl)ethanol
CID 62774498
3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 114275307
1-(2-fluoro-4,6-dimethylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 106881532
[1-(2-fluoro-4,6-dimethylphenyl)-2-methylbutyl]hydrazine
CID 106884293
N-[(2-fluoro-4,6-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 106883539
N-propyl-2-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63523301
N-[1-(2-fluoro-4,6-dimethylphenyl)-2-propoxyethyl]propan-1-amine
CID 106881429
3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 81015491
N-[(4-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106881255
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
CID 107290731
N-ethyl-1-(2-fluoro-4,6-dimethylphenyl)butan-1-amine
CID 106881356
N-[cyclohexyl-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106881354

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine (CID 106882869) is 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)c1c(C)cc(C)cc1F.
What is the InChIKey of 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is JAIQYPYGDUAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-6-7-18-10-13(4)14(5)16-12(3)8-11(2)9-15(16)17/h8-9,13-14,18H,6-7,10H2,1-5H3.
What are the key properties of 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine?
3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 106882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).