3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine

C12H16N4O — CID 113392707

IUPAC3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cccc(NCc2ncc[nH]2)c1N
InChIInChI=1S/C12H16N4O/c1-2-17-10-5-3-4-9(12(10)13)16-8-11-14-6-7-15-11/h3-7,16H,2,8,13H2,1H3,(H,14,15)
InChIKeyYAJZDNCIXBQAHA-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.00
Rot. Bonds5

About 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine

3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine (PubChem CID 113392707) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
PubChem CID113392707
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cccc(NCc2ncc[nH]2)c1N
InChIInChI=1S/C12H16N4O/c1-2-17-10-5-3-4-9(12(10)13)16-8-11-14-6-7-15-11/h3-7,16H,2,8,13H2,1H3,(H,14,15)
InChIKeyYAJZDNCIXBQAHA-UHFFFAOYSA-N
XLogP2.00
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 64547692
3-ethoxy-1-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,2-diamine
CID 114698392
3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 114127048
4-[(2-amino-3-ethoxyanilino)methyl]cyclohexan-1-ol
CID 106120202
3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 113392589
3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
CID 113478575
3-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
CID 171673482
4-N-(1H-imidazol-2-ylmethyl)pyridine-3,4-diamine
CID 64548272
2-(2-amino-3-ethoxyanilino)ethylurea
CID 113392780
methyl 3-(2-amino-3-ethoxyanilino)propanoate
CID 113392554
3-ethoxy-1-N-[(1-propylcyclopropyl)methyl]benzene-1,2-diamine
CID 114099220
3-ethoxy-1-N-[2-(1-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 106104073

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine (CID 113392707) is 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine is CCOc1cccc(NCc2ncc[nH]2)c1N.
What is the InChIKey of 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is YAJZDNCIXBQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-17-10-5-3-4-9(12(10)13)16-8-11-14-6-7-15-11/h3-7,16H,2,8,13H2,1H3,(H,14,15).
What are the key properties of 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine?
3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 232.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 113392707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).