4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile

C16H22N2O — CID 106788095

IUPAC4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCCCCN(Cc1ccc(C#N)c(OC)c1)C1CC1
InChIInChI=1S/C16H22N2O/c1-3-4-9-18(15-7-8-15)12-13-5-6-14(11-17)16(10-13)19-2/h5-6,10,15H,3-4,7-9,12H2,1-2H3
InChIKeyKPAPRTOLXWATII-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.33
Rot. Bonds7

About 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile

4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106788095) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106788095
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCCCCN(Cc1ccc(C#N)c(OC)c1)C1CC1
InChIInChI=1S/C16H22N2O/c1-3-4-9-18(15-7-8-15)12-13-5-6-14(11-17)16(10-13)19-2/h5-6,10,15H,3-4,7-9,12H2,1-2H3
InChIKeyKPAPRTOLXWATII-UHFFFAOYSA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzonitrile
CID 65344348
4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile
CID 106788101
2-methoxy-5-[[methyl-(4-methylcyclohexyl)amino]methyl]benzonitrile
CID 65343972
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
2-[(3-cyano-4-methoxyphenyl)methyl-cyclopropylamino]acetic acid
CID 65340637
2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106792877
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229
3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
CID 54996361
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
5-[[butyl(cyclopropyl)amino]methyl]-2-chloroaniline
CID 61440983
N-butyl-N-[(4-iodophenyl)methyl]cyclopropanamine
CID 65478565

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile (CID 106788095) is 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile is CCCCN(Cc1ccc(C#N)c(OC)c1)C1CC1.
What is the InChIKey of 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is KPAPRTOLXWATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-9-18(15-7-8-15)12-13-5-6-14(11-17)16(10-13)19-2/h5-6,10,15H,3-4,7-9,12H2,1-2H3.
What are the key properties of 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile?
4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).