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

C15H22N4 — CID 55041381

IUPAC3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H22N4/c1-3-7-19(12-14-9-17-18(2)10-14)11-13-5-4-6-15(16)8-13/h4-6,8-10H,3,7,11-12,16H2,1-2H3
InChIKeyYFNSQMQKPVUDEF-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.41
Rot. Bonds6

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

3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline (PubChem CID 55041381) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
PubChem CID55041381
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C15H22N4/c1-3-7-19(12-14-9-17-18(2)10-14)11-13-5-4-6-15(16)8-13/h4-6,8-10H,3,7,11-12,16H2,1-2H3
InChIKeyYFNSQMQKPVUDEF-UHFFFAOYSA-N
XLogP2.41
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 62125850
N-[(3-aminophenyl)methyl]-1-methyl-N-propylpyrazole-4-carboxamide
CID 43459645
N'-[(1-methylpyrazol-4-yl)methyl]-N'-propylethane-1,2-diamine
CID 62127234
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
3-amino-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 119863755
3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
CID 61438287
3-[[2-methylpentyl(propyl)amino]methyl]aniline
CID 62265016
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
1-(3-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 55055591
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The IUPAC name of 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline (CID 55041381) is 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline is CCCN(Cc1cccc(N)c1)Cc1cnn(C)c1.
What is the InChIKey of 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The InChIKey is YFNSQMQKPVUDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-3-7-19(12-14-9-17-18(2)10-14)11-13-5-4-6-15(16)8-13/h4-6,8-10H,3,7,11-12,16H2,1-2H3.
What are the key properties of 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline has a molecular weight of 258.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 55041381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).