3-(tert-butylamino)-2-phenylpropanenitrile

C13H18N2 — CID 64536204

IUPAC3-(tert-butylamino)-2-phenylpropanenitrile
SMILESCC(C)(C)NCC(C#N)c1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,3)15-10-12(9-14)11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3
InChIKeyBNLCUWLWCUSXDD-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.68
Rot. Bonds3

About 3-(tert-butylamino)-2-phenylpropanenitrile

3-(tert-butylamino)-2-phenylpropanenitrile (PubChem CID 64536204) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(tert-butylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(tert-butylamino)-2-phenylpropanenitrile
PubChem CID64536204
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(tert-butylamino)-2-phenylpropanenitrile
SMILESCC(C)(C)NCC(C#N)c1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,3)15-10-12(9-14)11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3
InChIKeyBNLCUWLWCUSXDD-UHFFFAOYSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
CID 114009204
ethane;2-phenylbutanenitrile
CID 91343198
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
CID 64533171
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
CID 64537621
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(tert-butylamino)-2-phenylpropanenitrile (CID 64536204) is 3-(tert-butylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(tert-butylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(tert-butylamino)-2-phenylpropanenitrile is CC(C)(C)NCC(C#N)c1ccccc1.
What is the InChIKey of 3-(tert-butylamino)-2-phenylpropanenitrile?
The InChIKey is BNLCUWLWCUSXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-13(2,3)15-10-12(9-14)11-7-5-4-6-8-11/h4-8,12,15H,10H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-2-phenylpropanenitrile?
3-(tert-butylamino)-2-phenylpropanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 64536204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).