2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

C13H26N2O2 — CID 116634490

IUPAC2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESCCC(N)(CC)C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H26N2O2/c1-3-13(14,4-2)12(17)15-9-7-5-6-8-11(15)10-16/h11,16H,3-10,14H2,1-2H3
InChIKeyOUJBJBVIVXZBEU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.27
Rot. Bonds4

About 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (PubChem CID 116634490) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
PubChem CID116634490
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESCCC(N)(CC)C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H26N2O2/c1-3-13(14,4-2)12(17)15-9-7-5-6-8-11(15)10-16/h11,16H,3-10,14H2,1-2H3
InChIKeyOUJBJBVIVXZBEU-UHFFFAOYSA-N
XLogP1.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
CID 107217992
3-amino-1-(2-ethylazepan-1-yl)-2,2-dimethylpropan-1-one
CID 104689401
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 107216575
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495
2-amino-2-methyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053484
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
2-ethyl-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 79804147
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The IUPAC name of 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (CID 116634490) is 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is CCC(N)(CC)C(=O)N1CCCCCC1CO.
What is the InChIKey of 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The InChIKey is OUJBJBVIVXZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-13(14,4-2)12(17)15-9-7-5-6-8-11(15)10-16/h11,16H,3-10,14H2,1-2H3.
What are the key properties of 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 116634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).