1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile

C15H19FN2O — CID 115242382

IUPAC1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(CN(C)CC2(C#N)CC2)cc1F
InChIInChI=1S/C15H19FN2O/c1-3-19-14-5-4-12(8-13(14)16)9-18(2)11-15(10-17)6-7-15/h4-5,8H,3,6-7,9,11H2,1-2H3
InChIKeyKRHXBOXRGVAXES-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.96
Rot. Bonds6

About 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile

1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242382) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242382
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(CN(C)CC2(C#N)CC2)cc1F
InChIInChI=1S/C15H19FN2O/c1-3-19-14-5-4-12(8-13(14)16)9-18(2)11-15(10-17)6-7-15/h4-5,8H,3,6-7,9,11H2,1-2H3
InChIKeyKRHXBOXRGVAXES-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243556
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
CID 115130268
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
1-[[(4-ethylphenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245332
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile (CID 115242382) is 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile is CCOc1ccc(CN(C)CC2(C#N)CC2)cc1F.
What is the InChIKey of 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is KRHXBOXRGVAXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-3-19-14-5-4-12(8-13(14)16)9-18(2)11-15(10-17)6-7-15/h4-5,8H,3,6-7,9,11H2,1-2H3.
What are the key properties of 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).