2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile

C13H17FN2O — CID 115130268

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
SMILESCCOc1ccc(CN(C)C(C)C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyNPGLNFNOROEOSW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.57
Rot. Bonds5

About 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile

2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile (PubChem CID 115130268) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
PubChem CID115130268
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
SMILESCCOc1ccc(CN(C)C(C)C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyNPGLNFNOROEOSW-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile 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

2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428
2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile
CID 115130526
1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242382
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
N-[(4-ethoxy-3-fluorophenyl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120836496
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile (CID 115130268) is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile is CCOc1ccc(CN(C)C(C)C#N)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile?
The InChIKey is NPGLNFNOROEOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile?
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115130268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).