3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

C13H16ClN3O — CID 106756808

IUPAC3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2ccnn2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-9(12-6-7-15-17(12)2)16-10-4-5-13(18-3)11(14)8-10/h4-9,16H,1-3H3
InChIKeyAUXGGJXHCNCOBQ-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.26
Rot. Bonds4

About 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 106756808) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID106756808
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2ccnn2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-9(12-6-7-15-17(12)2)16-10-4-5-13(18-3)11(14)8-10/h4-9,16H,1-3H3
InChIKeyAUXGGJXHCNCOBQ-UHFFFAOYSA-N
XLogP3.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.26
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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Related Compounds

3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 106756808) is 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is COc1ccc(NC(C)c2ccnn2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is AUXGGJXHCNCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(12-6-7-15-17(12)2)16-10-4-5-13(18-3)11(14)8-10/h4-9,16H,1-3H3.
What are the key properties of 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 265.74 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106756808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).