2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one

C13H26N2O2 — CID 107472973

IUPAC2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)7-10(8-14)12(17)15-6-4-5-11(16)9-15/h10-11,16H,4-9,14H2,1-3H3/t10?,11-/m0/s1
InChIKeyOBLNXTHETXXYHZ-DTIOYNMSSA-N
MW242.36 g/mol
LogP0.98
Rot. Bonds3

About 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one

2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 107472973) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID107472973
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)7-10(8-14)12(17)15-6-4-5-11(16)9-15/h10-11,16H,4-9,14H2,1-3H3/t10?,11-/m0/s1
InChIKeyOBLNXTHETXXYHZ-DTIOYNMSSA-N
XLogP0.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
2-(aminomethyl)-1-(3-tert-butylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472687
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
CID 107471575
3-amino-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106111292
2-[1-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperidin-4-yl]acetic acid
CID 107472406
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 107471562
2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472778
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107472298

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one (CID 107472973) is 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is OBLNXTHETXXYHZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)7-10(8-14)12(17)15-6-4-5-11(16)9-15/h10-11,16H,4-9,14H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one?
2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 242.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107472973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).