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

C15H29NO2 — CID 98184971

IUPAC(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)COCC[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H29NO2/c1-11(2)16-9-15(17)10-18-6-5-14-8-12-3-4-13(14)7-12/h11-17H,3-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyQTOGYUHCYKKWAH-KBUPBQIOSA-N
MW255.40 g/mol
LogP2.19
Rot. Bonds8

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

(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 98184971) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID98184971
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)COCC[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H29NO2/c1-11(2)16-9-15(17)10-18-6-5-14-8-12-3-4-13(14)7-12/h11-17H,3-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyQTOGYUHCYKKWAH-KBUPBQIOSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 124853097
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]propan-2-amine
CID 43163798
(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
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(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
3-(2-bicyclo[2.2.1]heptanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 79563243
CID 164787457
CID 164787457
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 60635528
1-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 172990455

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol (CID 98184971) is (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@@H](O)COCC[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is QTOGYUHCYKKWAH-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H29NO2/c1-11(2)16-9-15(17)10-18-6-5-14-8-12-3-4-13(14)7-12/h11-17H,3-10H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol?
(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 255.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 98184971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).