3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile

C16H17N3 — CID 55127917

IUPAC3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(NCc2cccnc2C#N)cc1
InChIInChI=1S/C16H17N3/c1-12(2)13-5-7-15(8-6-13)19-11-14-4-3-9-18-16(14)10-17/h3-9,12,19H,11H2,1-2H3
InChIKeyXPXWENXMDQXMSG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.69
Rot. Bonds4

About 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile

3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile (PubChem CID 55127917) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile
PubChem CID55127917
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(NCc2cccnc2C#N)cc1
InChIInChI=1S/C16H17N3/c1-12(2)13-5-7-15(8-6-13)19-11-14-4-3-9-18-16(14)10-17/h3-9,12,19H,11H2,1-2H3
InChIKeyXPXWENXMDQXMSG-UHFFFAOYSA-N
XLogP3.69
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile (CID 55127917) is 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile is CC(C)c1ccc(NCc2cccnc2C#N)cc1.
What is the InChIKey of 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile?
The InChIKey is XPXWENXMDQXMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12(2)13-5-7-15(8-6-13)19-11-14-4-3-9-18-16(14)10-17/h3-9,12,19H,11H2,1-2H3.
What are the key properties of 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile?
3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55127917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).