3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline

C17H20F2N2O2 — CID 90810059

IUPAC3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
SMILESCCCCOc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C17H20F2N2O2/c1-2-3-9-22-16-10-14(6-7-15(16)23-17(18)19)21-12-13-5-4-8-20-11-13/h4-8,10-11,17,21H,2-3,9,12H2,1H3
InChIKeyTXIPJOVSDBUGSQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.47
Rot. Bonds9

About 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline

3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 90810059) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
PubChem CID90810059
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
SMILESCCCCOc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C17H20F2N2O2/c1-2-3-9-22-16-10-14(6-7-15(16)23-17(18)19)21-12-13-5-4-8-20-11-13/h4-8,10-11,17,21H,2-3,9,12H2,1H3
InChIKeyTXIPJOVSDBUGSQ-UHFFFAOYSA-N
XLogP4.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline (CID 90810059) is 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline is CCCCOc1cc(NCc2cccnc2)ccc1OC(F)F.
What is the InChIKey of 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is TXIPJOVSDBUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-2-3-9-22-16-10-14(6-7-15(16)23-17(18)19)21-12-13-5-4-8-20-11-13/h4-8,10-11,17,21H,2-3,9,12H2,1H3.
What are the key properties of 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?
3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 322.36 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 90810059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).