(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine

C14H24BrNO3 — CID 70791589

IUPAC(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCCC(CC)O[C@@H]1C=C(Br)C2OC(C)(C)OC2C1N
InChIInChI=1S/C14H24BrNO3/c1-5-8(6-2)17-10-7-9(15)12-13(11(10)16)19-14(3,4)18-12/h7-8,10-13H,5-6,16H2,1-4H3/t10-,11?,12?,13?/m1/s1
InChIKeyPTFQLTPPXHTFGW-PEWWYSNMSA-N
MW334.25 g/mol
LogP2.70
Rot. Bonds4

About (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine

(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine (PubChem CID 70791589) has the molecular formula C14H24BrNO3 and a molecular weight of 334.25 g/mol. Its IUPAC name is (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
PubChem CID70791589
Molecular FormulaC14H24BrNO3
Molecular Weight334.25 g/mol
Exact Mass333.09
IUPAC Name(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCCC(CC)O[C@@H]1C=C(Br)C2OC(C)(C)OC2C1N
InChIInChI=1S/C14H24BrNO3/c1-5-8(6-2)17-10-7-9(15)12-13(11(10)16)19-14(3,4)18-12/h7-8,10-13H,5-6,16H2,1-4H3/t10-,11?,12?,13?/m1/s1
InChIKeyPTFQLTPPXHTFGW-PEWWYSNMSA-N
XLogP2.70
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The IUPAC name of (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine (CID 70791589) is (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine.
What is the SMILES notation for (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The canonical SMILES for (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine is CCC(CC)O[C@@H]1C=C(Br)C2OC(C)(C)OC2C1N.
What is the InChIKey of (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The InChIKey is PTFQLTPPXHTFGW-PEWWYSNMSA-N. The full InChI is InChI=1S/C14H24BrNO3/c1-5-8(6-2)17-10-7-9(15)12-13(11(10)16)19-14(3,4)18-12/h7-8,10-13H,5-6,16H2,1-4H3/t10-,11?,12?,13?/m1/s1.
What are the key properties of (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
(5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine has a molecular weight of 334.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine is sourced from PubChem (CID 70791589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).