(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol

C12H27N3O2 — CID 2260106

IUPAC(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol
SMILESCN(C[C@@H](O)CN1CCCCC1)C[C@@H](O)CN
InChIInChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/t11-,12+/m0/s1
InChIKeyJQNGYSHBTOYTNG-NWDGAFQWSA-N
MW245.37 g/mol
LogP-0.92
Rot. Bonds7

About (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol

(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol (PubChem CID 2260106) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol
PubChem CID2260106
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol
SMILESCN(C[C@@H](O)CN1CCCCC1)C[C@@H](O)CN
InChIInChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/t11-,12+/m0/s1
InChIKeyJQNGYSHBTOYTNG-NWDGAFQWSA-N
XLogP-0.92
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-amino-3-(azonan-1-yl)propan-2-ol
CID 131048167
1-amino-3-(azonan-1-yl)propan-2-ol
CID 127001298
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
1-(azonan-1-yl)butan-2-ol
CID 130671766
5-amino-1-piperidin-1-ylpentan-2-ol
CID 18549935
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
(2S)-1-chloro-3-piperidin-1-ylpropan-2-ol
CID 102309781
2-fluoro-3-piperidin-1-ylpropan-1-amine
CID 84651060
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylcyclohexanecarboxamide
CID 111695301
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
1-[cyclobutylmethyl(methyl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111116685
1-[methyl(propyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 110909710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol (CID 2260106) is (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol is CN(C[C@@H](O)CN1CCCCC1)C[C@@H](O)CN.
What is the InChIKey of (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol?
The InChIKey is JQNGYSHBTOYTNG-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol?
(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol has a molecular weight of 245.37 g/mol, XLogP of -0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol is sourced from PubChem (CID 2260106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).