N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine

C16H28N4 — CID 114557742

IUPACN-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine
SMILESCCn1nccc1C1C(CNC2CC2)CCCCN1C
InChIInChI=1S/C16H28N4/c1-3-20-15(9-10-18-20)16-13(12-17-14-7-8-14)6-4-5-11-19(16)2/h9-10,13-14,16-17H,3-8,11-12H2,1-2H3
InChIKeyPVTOQDIBAGIJHR-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.43
Rot. Bonds5

About N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine

N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine (PubChem CID 114557742) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine
PubChem CID114557742
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC NameN-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine
SMILESCCn1nccc1C1C(CNC2CC2)CCCCN1C
InChIInChI=1S/C16H28N4/c1-3-20-15(9-10-18-20)16-13(12-17-14-7-8-14)6-4-5-11-19(16)2/h9-10,13-14,16-17H,3-8,11-12H2,1-2H3
InChIKeyPVTOQDIBAGIJHR-UHFFFAOYSA-N
XLogP2.43
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine (CID 114557742) is N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine is CCn1nccc1C1C(CNC2CC2)CCCCN1C.
What is the InChIKey of N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine?
The InChIKey is PVTOQDIBAGIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-3-20-15(9-10-18-20)16-13(12-17-14-7-8-14)6-4-5-11-19(16)2/h9-10,13-14,16-17H,3-8,11-12H2,1-2H3.
What are the key properties of N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine?
N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine has a molecular weight of 276.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-ethylpyrazol-3-yl)-1-methylazepan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114557742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).