2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline

C15H22N4 — CID 62125850

IUPAC2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cnn(C)c1)Cc1ccccc1N
InChIInChI=1S/C15H22N4/c1-3-8-19(11-13-9-17-18(2)10-13)12-14-6-4-5-7-15(14)16/h4-7,9-10H,3,8,11-12,16H2,1-2H3
InChIKeyQFTOJZIEJUHBIZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.41
Rot. Bonds6

About 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline

2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline (PubChem CID 62125850) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
PubChem CID62125850
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cnn(C)c1)Cc1ccccc1N
InChIInChI=1S/C15H22N4/c1-3-8-19(11-13-9-17-18(2)10-13)12-14-6-4-5-7-15(14)16/h4-7,9-10H,3,8,11-12,16H2,1-2H3
InChIKeyQFTOJZIEJUHBIZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The IUPAC name of 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline (CID 62125850) is 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline is CCCN(Cc1cnn(C)c1)Cc1ccccc1N.
What is the InChIKey of 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
The InChIKey is QFTOJZIEJUHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-3-8-19(11-13-9-17-18(2)10-13)12-14-6-4-5-7-15(14)16/h4-7,9-10H,3,8,11-12,16H2,1-2H3.
What are the key properties of 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline?
2-[[(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 2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 62125850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).