5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine

C12H16N4O — CID 80730449

IUPAC5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-2-17-12-6-9(13)5-11(7-12)14-8-10-3-4-15-16-10/h3-7,14H,2,8,13H2,1H3,(H,15,16)
InChIKeyXYYDDOSOVAVXGK-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.00
Rot. Bonds5

About 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine

5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine (PubChem CID 80730449) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
PubChem CID80730449
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-2-17-12-6-9(13)5-11(7-12)14-8-10-3-4-15-16-10/h3-7,14H,2,8,13H2,1H3,(H,15,16)
InChIKeyXYYDDOSOVAVXGK-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

3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
CID 171316039
3,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662346
5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
CID 114698467
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
[3-[(3-amino-5-ethoxyanilino)methyl]phenyl]methanol
CID 107231766
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
4-methyl-1-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 62911967
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80740146
3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
CID 80735039
3,5-diethoxyaniline
CID 22605063
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine (CID 80730449) is 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine is CCOc1cc(N)cc(NCc2ccn[nH]2)c1.
What is the InChIKey of 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine?
The InChIKey is XYYDDOSOVAVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-17-12-6-9(13)5-11(7-12)14-8-10-3-4-15-16-10/h3-7,14H,2,8,13H2,1H3,(H,15,16).
What are the key properties of 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine?
5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-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 5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80730449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).