2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile

C18H21N3 — CID 82019992

IUPAC2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
SMILESCC(C)(C)c1ccc(C(C#N)NCc2cccnc2)cc1
InChIInChI=1S/C18H21N3/c1-18(2,3)16-8-6-15(7-9-16)17(11-19)21-13-14-5-4-10-20-12-14/h4-10,12,17,21H,13H2,1-3H3
InChIKeySLDSEEPEJQZMSE-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.73
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile

2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile (PubChem CID 82019992) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
PubChem CID82019992
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
SMILESCC(C)(C)c1ccc(C(C#N)NCc2cccnc2)cc1
InChIInChI=1S/C18H21N3/c1-18(2,3)16-8-6-15(7-9-16)17(11-19)21-13-14-5-4-10-20-12-14/h4-10,12,17,21H,13H2,1-3H3
InChIKeySLDSEEPEJQZMSE-UHFFFAOYSA-N
XLogP3.73
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-3-pyridin-3-ylpropanenitrile
CID 82091574
2-(2,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
CID 84817178
2,2-dimethyl-N-(pyridin-3-ylmethyl)pentan-3-amine;hydrochloride
CID 115616065
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
1-(4-tert-butylphenyl)-N-methyl-3-pyridin-3-ylpropan-1-amine
CID 105140459
(1R)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28670989
2-methyl-3-(pyridin-3-ylmethylamino)propanenitrile
CID 43242702
1-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 78950275
N-(pyridin-3-ylmethyl)heptan-4-amine
CID 28671703
(2R)-2-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 104868129
2-methyl-1-phenyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 43225601

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile (CID 82019992) is 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile is CC(C)(C)c1ccc(C(C#N)NCc2cccnc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile?
The InChIKey is SLDSEEPEJQZMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-18(2,3)16-8-6-15(7-9-16)17(11-19)21-13-14-5-4-10-20-12-14/h4-10,12,17,21H,13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile?
2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile is sourced from PubChem (CID 82019992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).