N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine

C13H17N3 — CID 7017351

IUPACN-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
SMILESCn1ccc(CNCCc2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKeyKFUQJDBRNAORPV-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.75
Rot. Bonds5

About N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine

N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine (PubChem CID 7017351) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
PubChem CID7017351
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
SMILESCn1ccc(CNCCc2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKeyKFUQJDBRNAORPV-UHFFFAOYSA-N
XLogP1.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine (CID 7017351) is N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine is Cn1ccc(CNCCc2ccccc2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The InChIKey is KFUQJDBRNAORPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine has a molecular weight of 215.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 7017351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).