3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline

C15H22N4O — CID 61438287

IUPAC3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
SMILESCN(CCCOc1cccc(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H22N4O/c1-18(11-13-10-17-19(2)12-13)7-4-8-20-15-6-3-5-14(16)9-15/h3,5-6,9-10,12H,4,7-8,11,16H2,1-2H3
InChIKeyTYOVVLIRCOOALO-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.90
Rot. Bonds7

About 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline

3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline (PubChem CID 61438287) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
PubChem CID61438287
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
SMILESCN(CCCOc1cccc(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H22N4O/c1-18(11-13-10-17-19(2)12-13)7-4-8-20-15-6-3-5-14(16)9-15/h3,5-6,9-10,12H,4,7-8,11,16H2,1-2H3
InChIKeyTYOVVLIRCOOALO-UHFFFAOYSA-N
XLogP1.90
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
CID 61414637
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
3-[[methyl(3-phenoxypropyl)amino]methyl]aniline
CID 62935749
3-[2-[(4-ethylphenyl)methyl-methylamino]ethoxy]aniline
CID 43587259
1-(3-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 55055591
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 34152876
2-[3-(3-aminophenoxy)propyl-methylamino]-N,N-dimethylacetamide
CID 43374542
5-[3-(3-aminophenoxy)propyl-methylamino]pentan-1-ol
CID 107198256
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline?
The IUPAC name of 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline (CID 61438287) is 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline.
What is the SMILES notation for 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline?
The canonical SMILES for 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline is CN(CCCOc1cccc(N)c1)Cc1cnn(C)c1.
What is the InChIKey of 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline?
The InChIKey is TYOVVLIRCOOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-18(11-13-10-17-19(2)12-13)7-4-8-20-15-6-3-5-14(16)9-15/h3,5-6,9-10,12H,4,7-8,11,16H2,1-2H3.
What are the key properties of 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline?
3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline has a molecular weight of 274.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline is sourced from PubChem (CID 61438287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).