3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline

C13H17N3O2 — CID 19619255

IUPAC3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccnn2C)cc1OC
InChIInChI=1S/C13H17N3O2/c1-16-11(6-7-15-16)9-14-10-4-5-12(17-2)13(8-10)18-3/h4-8,14H,9H2,1-3H3
InChIKeyFHWIFTOMQYMMEE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.05
Rot. Bonds5

About 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline

3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline (PubChem CID 19619255) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
PubChem CID19619255
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccnn2C)cc1OC
InChIInChI=1S/C13H17N3O2/c1-16-11(6-7-15-16)9-14-10-4-5-12(17-2)13(8-10)18-3/h4-8,14H,9H2,1-3H3
InChIKeyFHWIFTOMQYMMEE-UHFFFAOYSA-N
XLogP2.05
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(2-methylpyrazol-3-yl)methylamino]phenol
CID 43743858
3,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619241
N-[(2-methylpyrazol-3-yl)methyl]pyridin-4-amine
CID 63302069
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838297
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-3-methylsulfonylaniline
CID 75518388
2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
2-N-ethyl-4-N-[(2-methylpyrazol-3-yl)methyl]pyridine-2,4-diamine
CID 113367828
2-methoxy-N-[4-[(2-methylpyrazol-3-yl)methylamino]phenyl]acetamide
CID 43717460
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107276357
2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline (CID 19619255) is 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline is COc1ccc(NCc2ccnn2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is FHWIFTOMQYMMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-11(6-7-15-16)9-14-10-4-5-12(17-2)13(8-10)18-3/h4-8,14H,9H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline?
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 19619255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).