3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile

C14H18F2N2O2 — CID 62646901

IUPAC3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
SMILESCCOc1cc(CNCC(C)C#N)ccc1OC(F)F
InChIInChI=1S/C14H18F2N2O2/c1-3-19-13-6-11(9-18-8-10(2)7-17)4-5-12(13)20-14(15)16/h4-6,10,14,18H,3,8-9H2,1-2H3
InChIKeyZYBIUTVPIOQDNJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.94
Rot. Bonds8

About 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile

3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile (PubChem CID 62646901) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
PubChem CID62646901
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
SMILESCCOc1cc(CNCC(C)C#N)ccc1OC(F)F
InChIInChI=1S/C14H18F2N2O2/c1-3-19-13-6-11(9-18-8-10(2)7-17)4-5-12(13)20-14(15)16/h4-6,10,14,18H,3,8-9H2,1-2H3
InChIKeyZYBIUTVPIOQDNJ-UHFFFAOYSA-N
XLogP2.94
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanol
CID 63294117
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 61221726
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594079
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999901
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 78895511

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile (CID 62646901) is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile is CCOc1cc(CNCC(C)C#N)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile?
The InChIKey is ZYBIUTVPIOQDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-3-19-13-6-11(9-18-8-10(2)7-17)4-5-12(13)20-14(15)16/h4-6,10,14,18H,3,8-9H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile?
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile has a molecular weight of 284.31 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62646901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).