3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline

C13H19F2NO2 — CID 43731307

IUPAC3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-4-9(2)8-16-10-5-6-11(17-3)12(7-10)18-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyBKCIZHPJNWDDKK-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.75
Rot. Bonds7

About 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline

3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline (PubChem CID 43731307) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
PubChem CID43731307
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-4-9(2)8-16-10-5-6-11(17-3)12(7-10)18-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyBKCIZHPJNWDDKK-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
2-(difluoromethoxy)-N-(2-methylbutyl)aniline
CID 43097160
methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
CID 66174525
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 46450594
tert-butyl N-[2-methoxy-4-(2-methylbutylamino)phenyl]carbamate
CID 103776035

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline (CID 43731307) is 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline is CCC(C)CNc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline?
The InChIKey is BKCIZHPJNWDDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-4-9(2)8-16-10-5-6-11(17-3)12(7-10)18-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline?
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline has a molecular weight of 259.30 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline is sourced from PubChem (CID 43731307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).