4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile

C17H16N4 — CID 63002222

IUPAC4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1nc(CNCc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C17H16N4/c1-21-17-5-3-2-4-15(17)16(20-21)12-19-11-14-8-6-13(10-18)7-9-14/h2-9,19H,11-12H2,1H3
InChIKeyDBDDLRMQVRNVFY-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.73
Rot. Bonds4

About 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile

4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 63002222) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID63002222
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1nc(CNCc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C17H16N4/c1-21-17-5-3-2-4-15(17)16(20-21)12-19-11-14-8-6-13(10-18)7-9-14/h2-9,19H,11-12H2,1H3
InChIKeyDBDDLRMQVRNVFY-UHFFFAOYSA-N
XLogP2.73
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile (CID 63002222) is 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile is Cn1nc(CNCc2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is DBDDLRMQVRNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-21-17-5-3-2-4-15(17)16(20-21)12-19-11-14-8-6-13(10-18)7-9-14/h2-9,19H,11-12H2,1H3.
What are the key properties of 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile?
4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylindazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 63002222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).