1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one

C11H22N2O — CID 174081766

IUPAC1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](CN)CC[C@@H]1C
InChIInChI=1S/C11H22N2O/c1-8(2)11(14)13-7-10(6-12)5-4-9(13)3/h8-10H,4-7,12H2,1-3H3/t9-,10-/m0/s1
InChIKeyQFQJQYXAKOQBMB-UWVGGRQHSA-N
MW198.31 g/mol
LogP1.23
Rot. Bonds2

About 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one

1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 174081766) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
PubChem CID174081766
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](CN)CC[C@@H]1C
InChIInChI=1S/C11H22N2O/c1-8(2)11(14)13-7-10(6-12)5-4-9(13)3/h8-10H,4-7,12H2,1-3H3/t9-,10-/m0/s1
InChIKeyQFQJQYXAKOQBMB-UWVGGRQHSA-N
XLogP1.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one (CID 174081766) is 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H](CN)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QFQJQYXAKOQBMB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2O/c1-8(2)11(14)13-7-10(6-12)5-4-9(13)3/h8-10H,4-7,12H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 198.31 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 174081766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).