1-[2-amino-3-(aminomethoxy)phenyl]ethanone

C9H12N2O2 — CID 67709541

IUPAC1-[2-amino-3-(aminomethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCN)c1N
InChIInChI=1S/C9H12N2O2/c1-6(12)7-3-2-4-8(9(7)11)13-5-10/h2-4H,5,10-11H2,1H3
InChIKeySOENBNUZDFDUQJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.77
Rot. Bonds3

About 1-[2-amino-3-(aminomethoxy)phenyl]ethanone

1-[2-amino-3-(aminomethoxy)phenyl]ethanone (PubChem CID 67709541) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[2-amino-3-(aminomethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-3-(aminomethoxy)phenyl]ethanone
PubChem CID67709541
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-[2-amino-3-(aminomethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCN)c1N
InChIInChI=1S/C9H12N2O2/c1-6(12)7-3-2-4-8(9(7)11)13-5-10/h2-4H,5,10-11H2,1H3
InChIKeySOENBNUZDFDUQJ-UHFFFAOYSA-N
XLogP0.77
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-ethoxybenzamide
CID 70121071
1-[3-acetyl-4-(aminomethoxy)phenyl]ethanone
CID 173058380
2-amino-1-(2-amino-3-methoxyphenyl)ethanone
CID 105438693
2-amino-3-butoxybenzoic acid
CID 61039870
methyl 2-amino-3-butoxybenzoate
CID 61039982
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
2-amino-3-(3,3-dimethylbutoxy)benzamide
CID 115547344
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343
2-amino-3-octoxybenzoic acid
CID 113333300
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-(3-aminooxy-2-hydroxyphenyl)ethanone
CID 174471693
ethyl 2-amino-3-octoxybenzoate
CID 115547094

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(aminomethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-3-(aminomethoxy)phenyl]ethanone (CID 67709541) is 1-[2-amino-3-(aminomethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-3-(aminomethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-3-(aminomethoxy)phenyl]ethanone is CC(=O)c1cccc(OCN)c1N.
What is the InChIKey of 1-[2-amino-3-(aminomethoxy)phenyl]ethanone?
The InChIKey is SOENBNUZDFDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(12)7-3-2-4-8(9(7)11)13-5-10/h2-4H,5,10-11H2,1H3.
What are the key properties of 1-[2-amino-3-(aminomethoxy)phenyl]ethanone?
1-[2-amino-3-(aminomethoxy)phenyl]ethanone has a molecular weight of 180.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(aminomethoxy)phenyl]ethanone is sourced from PubChem (CID 67709541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).