3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one

C12H24N2O2 — CID 107404376

IUPAC3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
SMILESCCC(N)CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H24N2O2/c1-3-10(13)9-11(15)14-7-4-5-12(2,16)6-8-14/h10,16H,3-9,13H2,1-2H3
InChIKeyRIZYBIDPNVUCRV-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.88
Rot. Bonds3

About 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one

3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one (PubChem CID 107404376) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
PubChem CID107404376
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
SMILESCCC(N)CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H24N2O2/c1-3-10(13)9-11(15)14-7-4-5-12(2,16)6-8-14/h10,16H,3-9,13H2,1-2H3
InChIKeyRIZYBIDPNVUCRV-UHFFFAOYSA-N
XLogP0.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)pentan-1-one
CID 103355978
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
6-amino-4-ethyl-1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107404400
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexan-1-one
CID 103355889
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347
1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107406032
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
CID 107404240
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406310
(2S)-2-amino-1-(3-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 104876680
2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107408880

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one?
The IUPAC name of 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one (CID 107404376) is 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one.
What is the SMILES notation for 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one?
The canonical SMILES for 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one is CCC(N)CC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one?
The InChIKey is RIZYBIDPNVUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-10(13)9-11(15)14-7-4-5-12(2,16)6-8-14/h10,16H,3-9,13H2,1-2H3.
What are the key properties of 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one?
3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one is sourced from PubChem (CID 107404376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).