2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine

C16H23F2NO2 — CID 79329735

IUPAC2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cccc(OC)c1OC(F)F)CC
InChIInChI=1S/C16H23F2NO2/c1-4-9-19-11-12(5-2)10-13-7-6-8-14(20-3)15(13)21-16(17)18/h6-8,10,16,19H,4-5,9,11H2,1-3H3
InChIKeyMZYWUXQERWSAEC-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.09
Rot. Bonds9

About 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine

2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine (PubChem CID 79329735) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine
PubChem CID79329735
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cccc(OC)c1OC(F)F)CC
InChIInChI=1S/C16H23F2NO2/c1-4-9-19-11-12(5-2)10-13-7-6-8-14(20-3)15(13)21-16(17)18/h6-8,10,16,19H,4-5,9,11H2,1-3H3
InChIKeyMZYWUXQERWSAEC-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340405
2-[[2-(methoxymethyl)phenyl]methylidene]-N-propylbutan-1-amine
CID 79329088
(E)-4-[2-(difluoromethoxy)-3-methoxyphenyl]-N-ethylbut-3-en-2-amine
CID 103092417
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N-propylacetamide
CID 43406329
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
3-(3-methoxy-2-propan-2-yloxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340211
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
2-[(2,5-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79338857
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-ethoxyethanamine
CID 43627884

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine (CID 79329735) is 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1cccc(OC)c1OC(F)F)CC.
What is the InChIKey of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine?
The InChIKey is MZYWUXQERWSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-4-9-19-11-12(5-2)10-13-7-6-8-14(20-3)15(13)21-16(17)18/h6-8,10,16,19H,4-5,9,11H2,1-3H3.
What are the key properties of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine?
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine has a molecular weight of 299.36 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79329735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).