2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine

C15H28N4 — CID 112549234

IUPAC2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCc1nn(C)cc1CNCCN1CCCCCC1
InChIInChI=1S/C15H28N4/c1-3-15-14(13-18(2)17-15)12-16-8-11-19-9-6-4-5-7-10-19/h13,16H,3-12H2,1-2H3
InChIKeyUELJMGLHMTWJCZ-UHFFFAOYSA-N
MW264.42 g/mol
LogP1.95
Rot. Bonds6

About 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine

2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 112549234) has the molecular formula C15H28N4 and a molecular weight of 264.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID112549234
Molecular FormulaC15H28N4
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCc1nn(C)cc1CNCCN1CCCCCC1
InChIInChI=1S/C15H28N4/c1-3-15-14(13-18(2)17-15)12-16-8-11-19-9-6-4-5-7-10-19/h13,16H,3-12H2,1-2H3
InChIKeyUELJMGLHMTWJCZ-UHFFFAOYSA-N
XLogP1.95
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 112549208
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 115885360
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-ethyl-6-methylpyridazin-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 104670179
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 102810436
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 112549169
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cycloheptanamine
CID 112549120
1-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414949
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83083255
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(3-ethyl-1-methylpyrazol-4-yl)methanamine
CID 103991912

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (CID 112549234) is 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is CCc1nn(C)cc1CNCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is UELJMGLHMTWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4/c1-3-15-14(13-18(2)17-15)12-16-8-11-19-9-6-4-5-7-10-19/h13,16H,3-12H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 264.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 112549234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).