[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine

C13H24N4 — CID 96594351

IUPAC[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1ccnn1C
InChIInChI=1S/C13H24N4/c1-3-12-11(10-14)6-4-5-9-17(12)13-7-8-15-16(13)2/h7-8,11-12H,3-6,9-10,14H2,1-2H3/t11-,12-/m1/s1
InChIKeyVCELZPUIGBTSNX-VXGBXAGGSA-N
MW236.36 g/mol
LogP1.76
Rot. Bonds3

About [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine

[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine (PubChem CID 96594351) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine
PubChem CID96594351
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1ccnn1C
InChIInChI=1S/C13H24N4/c1-3-12-11(10-14)6-4-5-9-17(12)13-7-8-15-16(13)2/h7-8,11-12H,3-6,9-10,14H2,1-2H3/t11-,12-/m1/s1
InChIKeyVCELZPUIGBTSNX-VXGBXAGGSA-N
XLogP1.76
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine
CID 95933677
[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine
CID 96591866
[(2R,3R)-2-ethyl-1-methylpiperidin-3-yl]methanamine
CID 82416011
[(2R,3R)-2-ethyl-1-(2-methylpropyl)azepan-3-yl]methanamine
CID 96612828
[1-cyclopropyl-2-(2-propylpyrazol-3-yl)azepan-3-yl]methanamine
CID 114557755
[(2R,3R)-2-methyl-1-pyridin-2-ylazepan-3-yl]methanamine
CID 96608736
[(2-ethylcyclohexyl)-(2-methylpyrazol-3-yl)methyl]hydrazine
CID 105309599
[(2R,3R)-1-methyl-2-(2-methylpropyl)azepan-3-yl]methanamine
CID 96620784
[(1S,2R)-2-ethylcyclohexyl]methanamine
CID 124508805
[4-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-3-yl]methanamine
CID 103005361
4-methyl-1-(2-methylpyrazol-3-yl)piperidine
CID 130250395
1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-carbothioamide
CID 103002658

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine?
The IUPAC name of [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine (CID 96594351) is [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine?
The canonical SMILES for [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine is CC[C@@H]1[C@@H](CN)CCCCN1c1ccnn1C.
What is the InChIKey of [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine?
The InChIKey is VCELZPUIGBTSNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24N4/c1-3-12-11(10-14)6-4-5-9-17(12)13-7-8-15-16(13)2/h7-8,11-12H,3-6,9-10,14H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine?
[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine has a molecular weight of 236.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine is sourced from PubChem (CID 96594351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).