3-amino-5-(methoxymethyl)benzonitrile

C9H10N2O — CID 69129586

IUPAC3-amino-5-(methoxymethyl)benzonitrile
SMILESCOCc1cc(N)cc(C#N)c1
InChIInChI=1S/C9H10N2O/c1-12-6-8-2-7(5-10)3-9(11)4-8/h2-4H,6,11H2,1H3
InChIKeyCQEIAPVTSGNQNP-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.29
Rot. Bonds2

About 3-amino-5-(methoxymethyl)benzonitrile

3-amino-5-(methoxymethyl)benzonitrile (PubChem CID 69129586) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-amino-5-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-5-(methoxymethyl)benzonitrile
PubChem CID69129586
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-amino-5-(methoxymethyl)benzonitrile
SMILESCOCc1cc(N)cc(C#N)c1
InChIInChI=1S/C9H10N2O/c1-12-6-8-2-7(5-10)3-9(11)4-8/h2-4H,6,11H2,1H3
InChIKeyCQEIAPVTSGNQNP-UHFFFAOYSA-N
XLogP1.29
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
CID 22996193
CID 22996193
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
4-(methoxymethyl)-2,6-dimethylaniline
CID 13265329
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
2-[4-(3-amino-5-cyanophenyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 171473702
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
3-methyl-5-(propan-2-yloxymethyl)benzonitrile
CID 159553333
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
CID 167329125

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(methoxymethyl)benzonitrile?
The IUPAC name of 3-amino-5-(methoxymethyl)benzonitrile (CID 69129586) is 3-amino-5-(methoxymethyl)benzonitrile.
What is the SMILES notation for 3-amino-5-(methoxymethyl)benzonitrile?
The canonical SMILES for 3-amino-5-(methoxymethyl)benzonitrile is COCc1cc(N)cc(C#N)c1.
What is the InChIKey of 3-amino-5-(methoxymethyl)benzonitrile?
The InChIKey is CQEIAPVTSGNQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-12-6-8-2-7(5-10)3-9(11)4-8/h2-4H,6,11H2,1H3.
What are the key properties of 3-amino-5-(methoxymethyl)benzonitrile?
3-amino-5-(methoxymethyl)benzonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(methoxymethyl)benzonitrile is sourced from PubChem (CID 69129586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).