3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine

C13H18N4O — CID 113392755

IUPAC3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NCCc2cnn(C)c2)c1N
InChIInChI=1S/C13H18N4O/c1-17-9-10(8-16-17)6-7-15-11-4-3-5-12(18-2)13(11)14/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeySJWPPWNTQNXHBX-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.67
Rot. Bonds5

About 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine

3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 113392755) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
PubChem CID113392755
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NCCc2cnn(C)c2)c1N
InChIInChI=1S/C13H18N4O/c1-17-9-10(8-16-17)6-7-15-11-4-3-5-12(18-2)13(11)14/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeySJWPPWNTQNXHBX-UHFFFAOYSA-N
XLogP1.67
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 113240613
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
2-amino-6-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 81420546
3-methoxy-1-N-(2-pyrazol-1-ylethyl)benzene-1,2-diamine
CID 113392574
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
CID 113392706
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine (CID 113392755) is 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine is COc1cccc(NCCc2cnn(C)c2)c1N.
What is the InChIKey of 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is SJWPPWNTQNXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-9-10(8-16-17)6-7-15-11-4-3-5-12(18-2)13(11)14/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 113392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).