3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline

C13H16ClN3O — CID 54864079

IUPAC3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-18-13-5-4-11(6-12(13)14)15-7-10-8-16-17(2)9-10/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyTVPVMGHPVRNAQD-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.08
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline

3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 54864079) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID54864079
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-18-13-5-4-11(6-12(13)14)15-7-10-8-16-17(2)9-10/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyTVPVMGHPVRNAQD-UHFFFAOYSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 54864079) is 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline is CCOc1ccc(NCc2cnn(C)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is TVPVMGHPVRNAQD-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(2)9-10/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 265.74 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 54864079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).