2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one

C12H22N2O2 — CID 116634582

IUPAC2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O2/c1-2-6-11(13)12(16)14-8-5-3-4-7-10(14)9-15/h2,10-11,15H,1,3-9,13H2
InChIKeyZUECWBHMZPLSLH-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.65
Rot. Bonds4

About 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one

2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one (PubChem CID 116634582) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
PubChem CID116634582
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O2/c1-2-6-11(13)12(16)14-8-5-3-4-7-10(14)9-15/h2,10-11,15H,1,3-9,13H2
InChIKeyZUECWBHMZPLSLH-UHFFFAOYSA-N
XLogP0.65
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The IUPAC name of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one (CID 116634582) is 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one.
What is the SMILES notation for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The canonical SMILES for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one is C=CCC(N)C(=O)N1CCCCCC1CO.
What is the InChIKey of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The InChIKey is ZUECWBHMZPLSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-6-11(13)12(16)14-8-5-3-4-7-10(14)9-15/h2,10-11,15H,1,3-9,13H2.
What are the key properties of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one is sourced from PubChem (CID 116634582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).