4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile

C16H18N4 — CID 82593072

IUPAC4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3c2CCCC3CN)cc1
InChIInChI=1S/C16H18N4/c17-8-12-4-6-13(7-5-12)11-20-16-3-1-2-14(9-18)15(16)10-19-20/h4-7,10,14H,1-3,9,11,18H2
InChIKeyDQXJNWDHEXNLQI-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.18
Rot. Bonds3

About 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile

4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile (PubChem CID 82593072) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile
PubChem CID82593072
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3c2CCCC3CN)cc1
InChIInChI=1S/C16H18N4/c17-8-12-4-6-13(7-5-12)11-20-16-3-1-2-14(9-18)15(16)10-19-20/h4-7,10,14H,1-3,9,11,18H2
InChIKeyDQXJNWDHEXNLQI-UHFFFAOYSA-N
XLogP2.18
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile (CID 82593072) is 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ncc3c2CCCC3CN)cc1.
What is the InChIKey of 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile?
The InChIKey is DQXJNWDHEXNLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-8-12-4-6-13(7-5-12)11-20-16-3-1-2-14(9-18)15(16)10-19-20/h4-7,10,14H,1-3,9,11,18H2.
What are the key properties of 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile?
4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82593072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).