1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine

C16H26FN — CID 63890244

IUPAC1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1ccc(F)c(C)c1
InChIInChI=1S/C16H26FN/c1-6-9-18-15(11-16(3,4)5)13-7-8-14(17)12(2)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3
InChIKeyYJQGNWZTJYOOEP-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.61
Rot. Bonds5

About 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine

1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 63890244) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID63890244
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1ccc(F)c(C)c1
InChIInChI=1S/C16H26FN/c1-6-9-18-15(11-16(3,4)5)13-7-8-14(17)12(2)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3
InChIKeyYJQGNWZTJYOOEP-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 64565153
1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 107560280
1-(4-fluoro-3-methylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63413988
1-(4-fluoro-3-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161130
1-(3-fluoro-4-methylphenyl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 107130389
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
1-(4-fluoro-3-methylphenyl)-3-methoxy-N-propylbutan-1-amine
CID 113391484
N-[1-(4-fluoro-3-methylphenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63413503
3,3-dimethyl-1-(3-methylphenyl)-N-propylbutan-1-amine
CID 63889825
1-(2-fluoro-4,6-dimethylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 106881532
N-[1-(4-fluoro-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83175003
N-[2-(1,3-dioxolan-2-yl)-1-(4-fluoro-3-methylphenyl)ethyl]propan-1-amine
CID 103546676

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine (CID 63890244) is 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(CC(C)(C)C)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is YJQGNWZTJYOOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-6-9-18-15(11-16(3,4)5)13-7-8-14(17)12(2)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 63890244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).