3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C13H16ClN3O — CID 54864056

IUPAC3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cn[nH]c2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-18-13-5-4-11(6-12(13)14)15-7-10-8-16-17-9(10)2/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyFKQMRNUSOPOICD-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.38
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 54864056) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID54864056
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cn[nH]c2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-18-13-5-4-11(6-12(13)14)15-7-10-8-16-17-9(10)2/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyFKQMRNUSOPOICD-UHFFFAOYSA-N
XLogP3.38
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54864080
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
4-ethoxy-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54865353
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 54864056) is 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is CCOc1ccc(NCc2cn[nH]c2C)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is FKQMRNUSOPOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-18-13-5-4-11(6-12(13)14)15-7-10-8-16-17-9(10)2/h4-6,8,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 265.74 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 54864056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).