(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol

C14H20BrNO2 — CID 100679283

IUPAC(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
SMILESCc1cc([C@@H](C)NC[C@]2(O)CCOC2)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-10-7-12(3-4-13(10)15)11(2)16-8-14(17)5-6-18-9-14/h3-4,7,11,16-17H,5-6,8-9H2,1-2H3/t11-,14-/m1/s1
InChIKeyZOIDKQZSSVTBBK-BXUZGUMPSA-N
MW314.22 g/mol
LogP2.56
Rot. Bonds4

About (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol

(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol (PubChem CID 100679283) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
PubChem CID100679283
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
SMILESCc1cc([C@@H](C)NC[C@]2(O)CCOC2)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-10-7-12(3-4-13(10)15)11(2)16-8-14(17)5-6-18-9-14/h3-4,7,11,16-17H,5-6,8-9H2,1-2H3/t11-,14-/m1/s1
InChIKeyZOIDKQZSSVTBBK-BXUZGUMPSA-N
XLogP2.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The IUPAC name of (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol (CID 100679283) is (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol is Cc1cc([C@@H](C)NC[C@]2(O)CCOC2)ccc1Br.
What is the InChIKey of (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol?
The InChIKey is ZOIDKQZSSVTBBK-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-7-12(3-4-13(10)15)11(2)16-8-14(17)5-6-18-9-14/h3-4,7,11,16-17H,5-6,8-9H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol?
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol has a molecular weight of 314.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 100679283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).