3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile

C14H18N2O — CID 55167183

IUPAC3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile
SMILESC=CCNC(C)(C#N)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18N2O/c1-4-9-16-14(2,11-15)10-12-5-7-13(17-3)8-6-12/h4-8,16H,1,9-10H2,2-3H3
InChIKeyODIUYHXPADJARN-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.30
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile

3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile (PubChem CID 55167183) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile
PubChem CID55167183
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile
SMILESC=CCNC(C)(C#N)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18N2O/c1-4-9-16-14(2,11-15)10-12-5-7-13(17-3)8-6-12/h4-8,16H,1,9-10H2,2-3H3
InChIKeyODIUYHXPADJARN-UHFFFAOYSA-N
XLogP2.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
CID 63273437
2-amino-3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 14989929
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679
3-hydroxy-4-(4-methoxyphenyl)-2,2,3-trimethylbutanenitrile
CID 79129241
N-[(4-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291776
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
CID 164554047
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649
1-[1,3-bis(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]propan-2-yl]-4-methoxybenzene
CID 71248389
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129671

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile (CID 55167183) is 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile is C=CCNC(C)(C#N)Cc1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile?
The InChIKey is ODIUYHXPADJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-9-16-14(2,11-15)10-12-5-7-13(17-3)8-6-12/h4-8,16H,1,9-10H2,2-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile?
3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile is sourced from PubChem (CID 55167183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).