2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine

C16H30N4 — CID 60956791

IUPAC2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)(C)n1cc(CNCCN2CCCCCC2)cn1
InChIInChI=1S/C16H30N4/c1-16(2,3)20-14-15(13-18-20)12-17-8-11-19-9-6-4-5-7-10-19/h13-14,17H,4-12H2,1-3H3
InChIKeyRGUQMKKMLIQVKM-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.60
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine

2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine (PubChem CID 60956791) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine
PubChem CID60956791
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)(C)n1cc(CNCCN2CCCCCC2)cn1
InChIInChI=1S/C16H30N4/c1-16(2,3)20-14-15(13-18-20)12-17-8-11-19-9-6-4-5-7-10-19/h13-14,17H,4-12H2,1-3H3
InChIKeyRGUQMKKMLIQVKM-UHFFFAOYSA-N
XLogP2.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.60
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-[(1-tert-butylpyrazol-4-yl)methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 60962271
1-(1-tert-butylpyrazol-4-yl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 103753060
6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056
N-[(1-tert-butylpyrazol-4-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634219
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 43765327
N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923032
5-[(1-tert-butylpyrazol-4-yl)methylamino]pentanamide
CID 106234065
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352384
4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol
CID 103876413
1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528628
N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216
4-[(1-tert-butylpyrazol-4-yl)methylamino]-N-cyclopropylbutanamide
CID 112729982

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine (CID 60956791) is 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine is CC(C)(C)n1cc(CNCCN2CCCCCC2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is RGUQMKKMLIQVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-16(2,3)20-14-15(13-18-20)12-17-8-11-19-9-6-4-5-7-10-19/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 278.44 g/mol, XLogP of 2.60, 5 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-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 60956791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).