3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline

C17H25N3O — CID 103720534

IUPAC3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(OCC(C)C)c2)cn1
InChIInChI=1S/C17H25N3O/c1-4-8-20-12-15(11-19-20)10-18-16-6-5-7-17(9-16)21-13-14(2)3/h5-7,9,11-12,14,18H,4,8,10,13H2,1-3H3
InChIKeyNCDIJUVZBUTSJT-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.94
Rot. Bonds8

About 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline

3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103720534) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103720534
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(OCC(C)C)c2)cn1
InChIInChI=1S/C17H25N3O/c1-4-8-20-12-15(11-19-20)10-18-16-6-5-7-17(9-16)21-13-14(2)3/h5-7,9,11-12,14,18H,4,8,10,13H2,1-3H3
InChIKeyNCDIJUVZBUTSJT-UHFFFAOYSA-N
XLogP3.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3-(2-methylpropoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64829217
3-(2-methylpropoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720531
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
1-propyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrazole
CID 103571457
2-[4-[[3-(2-methylpropoxy)anilino]methyl]triazol-1-yl]ethanol
CID 66269059
N-[(1-propylpyrazol-4-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 103818160
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
3-imidazol-1-yl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818766
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103720534) is 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2cccc(OCC(C)C)c2)cn1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is NCDIJUVZBUTSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-8-20-12-15(11-19-20)10-18-16-6-5-7-17(9-16)21-13-14(2)3/h5-7,9,11-12,14,18H,4,8,10,13H2,1-3H3.
What are the key properties of 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 287.41 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103720534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).