6-amino-3-ethoxy-2-methylbenzonitrile

C10H12N2O — CID 82014812

IUPAC6-amino-3-ethoxy-2-methylbenzonitrile
SMILESCCOc1ccc(N)c(C#N)c1C
InChIInChI=1S/C10H12N2O/c1-3-13-10-5-4-9(12)8(6-11)7(10)2/h4-5H,3,12H2,1-2H3
InChIKeyVPXSXVIITCGXBA-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.85
Rot. Bonds2

About 6-amino-3-ethoxy-2-methylbenzonitrile

6-amino-3-ethoxy-2-methylbenzonitrile (PubChem CID 82014812) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 6-amino-3-ethoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name6-amino-3-ethoxy-2-methylbenzonitrile
PubChem CID82014812
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name6-amino-3-ethoxy-2-methylbenzonitrile
SMILESCCOc1ccc(N)c(C#N)c1C
InChIInChI=1S/C10H12N2O/c1-3-13-10-5-4-9(12)8(6-11)7(10)2/h4-5H,3,12H2,1-2H3
InChIKeyVPXSXVIITCGXBA-UHFFFAOYSA-N
XLogP1.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.85
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

6-amino-2-cyano-3-ethoxybenzenesulfonic acid
CID 154186892
2,6-diethoxybenzonitrile
CID 3018118
2-amino-4-ethoxypyridine-3-carbonitrile
CID 13463295
4-ethoxy-3-methylpyridine-2-carbonitrile
CID 55253072
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile
CID 55275072
2,6-diamino-3-methylbenzonitrile
CID 19079945
2-amino-3-ethoxybenzonitrile
CID 82014474
3,4-diethoxy-2-fluoroaniline
CID 13454492

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-ethoxy-2-methylbenzonitrile?
The IUPAC name of 6-amino-3-ethoxy-2-methylbenzonitrile (CID 82014812) is 6-amino-3-ethoxy-2-methylbenzonitrile.
What is the SMILES notation for 6-amino-3-ethoxy-2-methylbenzonitrile?
The canonical SMILES for 6-amino-3-ethoxy-2-methylbenzonitrile is CCOc1ccc(N)c(C#N)c1C.
What is the InChIKey of 6-amino-3-ethoxy-2-methylbenzonitrile?
The InChIKey is VPXSXVIITCGXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-13-10-5-4-9(12)8(6-11)7(10)2/h4-5H,3,12H2,1-2H3.
What are the key properties of 6-amino-3-ethoxy-2-methylbenzonitrile?
6-amino-3-ethoxy-2-methylbenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-ethoxy-2-methylbenzonitrile is sourced from PubChem (CID 82014812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).