3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile

C17H18N2O2 — CID 64533171

IUPAC3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
SMILESCOc1ccc(NCC(C#N)c2ccccc2)cc1OC
InChIInChI=1S/C17H18N2O2/c1-20-16-9-8-15(10-17(16)21-2)19-12-14(11-18)13-6-4-3-5-7-13/h3-10,14,19H,12H2,1-2H3
InChIKeyCMAYPDBZZVKNJB-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.42
Rot. Bonds6

About 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile

3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile (PubChem CID 64533171) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
PubChem CID64533171
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
SMILESCOc1ccc(NCC(C#N)c2ccccc2)cc1OC
InChIInChI=1S/C17H18N2O2/c1-20-16-9-8-15(10-17(16)21-2)19-12-14(11-18)13-6-4-3-5-7-13/h3-10,14,19H,12H2,1-2H3
InChIKeyCMAYPDBZZVKNJB-UHFFFAOYSA-N
XLogP3.42
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
3-[(3-methoxycyclobutyl)amino]-2-phenylpropanenitrile
CID 114119351
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile (CID 64533171) is 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile is COc1ccc(NCC(C#N)c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile?
The InChIKey is CMAYPDBZZVKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-16-9-8-15(10-17(16)21-2)19-12-14(11-18)13-6-4-3-5-7-13/h3-10,14,19H,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile?
3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile has a molecular weight of 282.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 64533171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).