(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol

C13H27NO4 — CID 42584527

IUPAC(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
SMILESC[C@@H]1CCC[C@@H]1OC[C@@H](O)CN(CCO)CCO
InChIInChI=1S/C13H27NO4/c1-11-3-2-4-13(11)18-10-12(17)9-14(5-7-15)6-8-16/h11-13,15-17H,2-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyLGOCJTZJSNPYME-AGIUHOORSA-N
MW261.36 g/mol
LogP-0.16
Rot. Bonds9

About (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol

(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol (PubChem CID 42584527) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
PubChem CID42584527
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
SMILESC[C@@H]1CCC[C@@H]1OC[C@@H](O)CN(CCO)CCO
InChIInChI=1S/C13H27NO4/c1-11-3-2-4-13(11)18-10-12(17)9-14(5-7-15)6-8-16/h11-13,15-17H,2-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyLGOCJTZJSNPYME-AGIUHOORSA-N
XLogP-0.16
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 51621871
1-(2,2-dimethylhydrazinyl)-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 83013847
1-(2-methylcyclohexyl)oxy-3-(2-methylpropylamino)propan-2-ol
CID 60635615
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
1-[2-(2-hydroxyethoxy)ethylamino]-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 60632962
1-(2-hydroxypropylamino)-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 60634518
1-[2-[ethyl(methyl)amino]ethylamino]-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 62636800
3-[[2-hydroxy-3-(2-methylcyclohexyl)oxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359847
1-ethoxy-3-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]propan-2-ol
CID 106617981
(2R)-1-[2-hydroxyethyl(propyl)amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124804735
1-(1-cyclohexylethylamino)-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 62406813
4-[[2-hydroxy-3-(2-methylcyclohexyl)oxypropyl]amino]butan-2-ol
CID 64910999

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol (CID 42584527) is (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol is C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN(CCO)CCO.
What is the InChIKey of (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
The InChIKey is LGOCJTZJSNPYME-AGIUHOORSA-N. The full InChI is InChI=1S/C13H27NO4/c1-11-3-2-4-13(11)18-10-12(17)9-14(5-7-15)6-8-16/h11-13,15-17H,2-10H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol?
(2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol has a molecular weight of 261.36 g/mol, XLogP of -0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(2-hydroxyethyl)amino]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 42584527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).