(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one

C13H27N3O — CID 66568038

IUPAC(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCC(CN(C)C)C1
InChIInChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16-7-5-6-11(9-16)8-15(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyFHTGPUYNVHQKRN-KIYNQFGBSA-N
MW241.38 g/mol
LogP0.77
Rot. Bonds4

About (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66568038) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66568038
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCC(CN(C)C)C1
InChIInChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16-7-5-6-11(9-16)8-15(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyFHTGPUYNVHQKRN-KIYNQFGBSA-N
XLogP0.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one (CID 66568038) is (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCCC(CN(C)C)C1.
What is the InChIKey of (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is FHTGPUYNVHQKRN-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(2)12(14)13(17)16-7-5-6-11(9-16)8-15(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66568038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).