(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol

C16H31NO4 — CID 124853097

IUPAC(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CCO)C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H31NO4/c18-6-4-17(5-7-19)11-16(20)12-21-8-3-15-10-13-1-2-14(15)9-13/h13-16,18-20H,1-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyIZBYPEFUOYFAOY-CAOSSQGBSA-N
MW301.43 g/mol
LogP0.48
Rot. Bonds11

About (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol

(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 124853097) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
PubChem CID124853097
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CCO)C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H31NO4/c18-6-4-17(5-7-19)11-16(20)12-21-8-3-15-10-13-1-2-14(15)9-13/h13-16,18-20H,1-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyIZBYPEFUOYFAOY-CAOSSQGBSA-N
XLogP0.48
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 98184971
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 124853179
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98588160
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
1-[bis(2-hydroxyethyl)amino]-3-(2-methylsulfanylethoxy)propan-2-ol
CID 156568864

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol (CID 124853097) is (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol is OCCN(CCO)C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is IZBYPEFUOYFAOY-CAOSSQGBSA-N. The full InChI is InChI=1S/C16H31NO4/c18-6-4-17(5-7-19)11-16(20)12-21-8-3-15-10-13-1-2-14(15)9-13/h13-16,18-20H,1-12H2/t13-,14-,15+,16+/m0/s1.
What are the key properties of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol?
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 301.43 g/mol, XLogP of 0.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 124853097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).