N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline

C19H24FN — CID 43772832

IUPACN-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NC(CC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C19H24FN/c1-14-10-11-16(20)17(12-14)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3
InChIKeyZOPJSURZXQOXFT-UHFFFAOYSA-N
MW285.41 g/mol
LogP5.72
Rot. Bonds4

About N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline

N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline (PubChem CID 43772832) has the molecular formula C19H24FN and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline
PubChem CID43772832
Molecular FormulaC19H24FN
Molecular Weight285.41 g/mol
Exact Mass285.19
IUPAC NameN-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NC(CC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C19H24FN/c1-14-10-11-16(20)17(12-14)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3
InChIKeyZOPJSURZXQOXFT-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.41
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline?
The IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline (CID 43772832) is N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline.
What is the SMILES notation for N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline?
The canonical SMILES for N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline is Cc1ccc(F)c(NC(CC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline?
The InChIKey is ZOPJSURZXQOXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN/c1-14-10-11-16(20)17(12-14)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3.
What are the key properties of N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline?
N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline has a molecular weight of 285.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline is sourced from PubChem (CID 43772832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).