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

C13H17N3 — CID 28600445

IUPAC2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1ccccc1NCc1cnn(C)c1
InChIInChI=1S/C13H17N3/c1-3-12-6-4-5-7-13(12)14-8-11-9-15-16(2)10-11/h4-7,9-10,14H,3,8H2,1-2H3
InChIKeyFLGAFFLNVODXBD-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.59
Rot. Bonds4

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

2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 28600445) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID28600445
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1ccccc1NCc1cnn(C)c1
InChIInChI=1S/C13H17N3/c1-3-12-6-4-5-7-13(12)14-8-11-9-15-16(2)10-11/h4-7,9-10,14H,3,8H2,1-2H3
InChIKeyFLGAFFLNVODXBD-UHFFFAOYSA-N
XLogP2.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 28600445) is 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is CCc1ccccc1NCc1cnn(C)c1.
What is the InChIKey of 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is FLGAFFLNVODXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-12-6-4-5-7-13(12)14-8-11-9-15-16(2)10-11/h4-7,9-10,14H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 215.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 28600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).