3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine

C16H26FN — CID 107129577

IUPAC3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1ccc(C(C)C(C)CNCC(C)C)cc1F
InChIInChI=1S/C16H26FN/c1-11(2)9-18-10-13(4)14(5)15-7-6-12(3)16(17)8-15/h6-8,11,13-14,18H,9-10H2,1-5H3
InChIKeyWUHHNKQOOWKZMY-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.12
Rot. Bonds6

About 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine

3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 107129577) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID107129577
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1ccc(C(C)C(C)CNCC(C)C)cc1F
InChIInChI=1S/C16H26FN/c1-11(2)9-18-10-13(4)14(5)15-7-6-12(3)16(17)8-15/h6-8,11,13-14,18H,9-10H2,1-5H3
InChIKeyWUHHNKQOOWKZMY-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine (CID 107129577) is 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine is Cc1ccc(C(C)C(C)CNCC(C)C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is WUHHNKQOOWKZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-11(2)9-18-10-13(4)14(5)15-7-6-12(3)16(17)8-15/h6-8,11,13-14,18H,9-10H2,1-5H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 107129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).