N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline

C17H25N3O — CID 83075774

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cn(C)nc2C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O/c1-6-21-15-9-7-14(8-10-15)18-11-13-12-20(5)19-16(13)17(2,3)4/h7-10,12,18H,6,11H2,1-5H3
InChIKeyKQTLGOBXZBQFKH-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.73
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline (PubChem CID 83075774) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
PubChem CID83075774
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cn(C)nc2C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O/c1-6-21-15-9-7-14(8-10-15)18-11-13-12-20(5)19-16(13)17(2,3)4/h7-10,12,18H,6,11H2,1-5H3
InChIKeyKQTLGOBXZBQFKH-UHFFFAOYSA-N
XLogP3.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.73
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

4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-chloropyridin-4-amine
CID 83089816
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
CID 83086334
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylpyridin-3-amine
CID 103887758
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 83092162
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
4-ethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 964344
4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
CID 39095673
3-ethoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 115885541
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline (CID 83075774) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cn(C)nc2C(C)(C)C)cc1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline?
The InChIKey is KQTLGOBXZBQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-6-21-15-9-7-14(8-10-15)18-11-13-12-20(5)19-16(13)17(2,3)4/h7-10,12,18H,6,11H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline has a molecular weight of 287.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 83075774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).