2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C13H24N4 — CID 86808497

IUPAC2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCN1CCCCCC1
InChIInChI=1S/C13H24N4/c1-12-13(11-15-16-12)10-14-6-9-17-7-4-2-3-5-8-17/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyYUAVXGUUEOPZPB-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.68
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 86808497) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID86808497
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCN1CCCCCC1
InChIInChI=1S/C13H24N4/c1-12-13(11-15-16-12)10-14-6-9-17-7-4-2-3-5-8-17/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyYUAVXGUUEOPZPB-UHFFFAOYSA-N
XLogP1.68
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
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 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 86808497) is 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is YUAVXGUUEOPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-12-13(11-15-16-12)10-14-6-9-17-7-4-2-3-5-8-17/h11,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 236.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 86808497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).