1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one

C13H26N2O2 — CID 115475535

IUPAC1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
SMILESCC(C)(C)NCC(O)CN1CCCCCC1=O
InChIInChI=1S/C13H26N2O2/c1-13(2,3)14-9-11(16)10-15-8-6-4-5-7-12(15)17/h11,14,16H,4-10H2,1-3H3
InChIKeyQWOQIQQZJUFZOQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.14
Rot. Bonds4

About 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one

1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one (PubChem CID 115475535) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
PubChem CID115475535
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
SMILESCC(C)(C)NCC(O)CN1CCCCCC1=O
InChIInChI=1S/C13H26N2O2/c1-13(2,3)14-9-11(16)10-15-8-6-4-5-7-12(15)17/h11,14,16H,4-10H2,1-3H3
InChIKeyQWOQIQQZJUFZOQ-UHFFFAOYSA-N
XLogP1.14
TPSA52.57 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 ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
1-[2-(tert-butylamino)ethyl]azepan-2-one
CID 61387620
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-methylimidazolidin-2-one
CID 115475702
1-(3-chloro-2-hydroxypropyl)piperidin-2-one
CID 112560133
1-(2-hydroxy-3-methylsulfanylpropyl)pyrrolidin-2-one;hydrochloride
CID 70616832
1-(3-ethyl-2-hydroxypentyl)piperidin-2-one
CID 106288701
1-[(2R)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-methylphenyl)urea
CID 94783682
1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
CID 165374398
1-[(2R)-2-hydroxy-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]propyl]pyrrolidin-2-one
CID 97065331
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
1-[3,3-dimethyl-2-(methylamino)butyl]piperidin-2-one;ethane
CID 143141942

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one?
The IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one (CID 115475535) is 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one.
What is the SMILES notation for 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one?
The canonical SMILES for 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one is CC(C)(C)NCC(O)CN1CCCCCC1=O.
What is the InChIKey of 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one?
The InChIKey is QWOQIQQZJUFZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)14-9-11(16)10-15-8-6-4-5-7-12(15)17/h11,14,16H,4-10H2,1-3H3.
What are the key properties of 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one?
1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one has a molecular weight of 242.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one is sourced from PubChem (CID 115475535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).