3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile

C18H20N2O2 — CID 82140994

IUPAC3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(C(CN)Cc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C18H20N2O2/c1-21-16-6-7-17(18(10-16)22-2)15(12-20)9-13-4-3-5-14(8-13)11-19/h3-8,10,15H,9,12,20H2,1-2H3
InChIKeyCPEXKEVNMZXRTD-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.86
Rot. Bonds6

About 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile

3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile (PubChem CID 82140994) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
PubChem CID82140994
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(C(CN)Cc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C18H20N2O2/c1-21-16-6-7-17(18(10-16)22-2)15(12-20)9-13-4-3-5-14(8-13)11-19/h3-8,10,15H,9,12,20H2,1-2H3
InChIKeyCPEXKEVNMZXRTD-UHFFFAOYSA-N
XLogP2.86
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
3-(2,3-dichlorophenyl)-2-(2,4-dimethoxyphenyl)propan-1-amine
CID 83973145
2-(5-fluoro-2-methoxyphenyl)-3-(3-methoxyphenyl)propan-1-amine
CID 82141160
3-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]phenol
CID 83974181
3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
CID 61269472
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
4-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]-2-methoxyphenol
CID 83974199
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile?
The IUPAC name of 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile (CID 82140994) is 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile?
The canonical SMILES for 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile is COc1ccc(C(CN)Cc2cccc(C#N)c2)c(OC)c1.
What is the InChIKey of 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile?
The InChIKey is CPEXKEVNMZXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-21-16-6-7-17(18(10-16)22-2)15(12-20)9-13-4-3-5-14(8-13)11-19/h3-8,10,15H,9,12,20H2,1-2H3.
What are the key properties of 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile?
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile is sourced from PubChem (CID 82140994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).