4-(aminomethyl)-2-(methoxymethyl)benzonitrile

C10H12N2O — CID 58079864

IUPAC4-(aminomethyl)-2-(methoxymethyl)benzonitrile
SMILESCOCc1cc(CN)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-13-7-10-4-8(5-11)2-3-9(10)6-12/h2-4H,5,7,11H2,1H3
InChIKeySAJIAWDMLLFENH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.16
Rot. Bonds3

About 4-(aminomethyl)-2-(methoxymethyl)benzonitrile

4-(aminomethyl)-2-(methoxymethyl)benzonitrile (PubChem CID 58079864) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-(methoxymethyl)benzonitrile
PubChem CID58079864
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(aminomethyl)-2-(methoxymethyl)benzonitrile
SMILESCOCc1cc(CN)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-13-7-10-4-8(5-11)2-3-9(10)6-12/h2-4H,5,7,11H2,1H3
InChIKeySAJIAWDMLLFENH-UHFFFAOYSA-N
XLogP1.16
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(methoxymethyl)benzonitrile?
The IUPAC name of 4-(aminomethyl)-2-(methoxymethyl)benzonitrile (CID 58079864) is 4-(aminomethyl)-2-(methoxymethyl)benzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-(methoxymethyl)benzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-(methoxymethyl)benzonitrile is COCc1cc(CN)ccc1C#N.
What is the InChIKey of 4-(aminomethyl)-2-(methoxymethyl)benzonitrile?
The InChIKey is SAJIAWDMLLFENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-13-7-10-4-8(5-11)2-3-9(10)6-12/h2-4H,5,7,11H2,1H3.
What are the key properties of 4-(aminomethyl)-2-(methoxymethyl)benzonitrile?
4-(aminomethyl)-2-(methoxymethyl)benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(methoxymethyl)benzonitrile is sourced from PubChem (CID 58079864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).