3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile

C19H22N2O — CID 533656

IUPAC3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile
SMILESCCC(C)Oc1cccc(C(CC#N)Nc2ccccc2)c1
InChIInChI=1S/C19H22N2O/c1-3-15(2)22-18-11-7-8-16(14-18)19(12-13-20)21-17-9-5-4-6-10-17/h4-11,14-15,19,21H,3,12H2,1-2H3
InChIKeyQMWYMWJINMNZSQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.93
Rot. Bonds7

About 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile

3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile (PubChem CID 533656) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile
PubChem CID533656
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile
SMILESCCC(C)Oc1cccc(C(CC#N)Nc2ccccc2)c1
InChIInChI=1S/C19H22N2O/c1-3-15(2)22-18-11-7-8-16(14-18)19(12-13-20)21-17-9-5-4-6-10-17/h4-11,14-15,19,21H,3,12H2,1-2H3
InChIKeyQMWYMWJINMNZSQ-UHFFFAOYSA-N
XLogP4.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
2-anilino-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61212447
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline
CID 126805874
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide
CID 62328417
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246

Frequently Asked Questions

What is the IUPAC name of 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile?
The IUPAC name of 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile (CID 533656) is 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile.
What is the SMILES notation for 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile?
The canonical SMILES for 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile is CCC(C)Oc1cccc(C(CC#N)Nc2ccccc2)c1.
What is the InChIKey of 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile?
The InChIKey is QMWYMWJINMNZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-3-15(2)22-18-11-7-8-16(14-18)19(12-13-20)21-17-9-5-4-6-10-17/h4-11,14-15,19,21H,3,12H2,1-2H3.
What are the key properties of 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile?
3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile has a molecular weight of 294.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile is sourced from PubChem (CID 533656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).