(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine

C15H14BrNO3 — CID 78937691

IUPAC(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Oc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C15H14BrNO3/c1-9(17)10-2-4-13(12(16)6-10)20-11-3-5-14-15(7-11)19-8-18-14/h2-7,9H,8,17H2,1H3/t9-/m1/s1
InChIKeyZEVNSGKLSJNQFP-SECBINFHSA-N
MW336.19 g/mol
LogP3.99
Rot. Bonds3

About (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine

(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine (PubChem CID 78937691) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
PubChem CID78937691
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Oc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C15H14BrNO3/c1-9(17)10-2-4-13(12(16)6-10)20-11-3-5-14-15(7-11)19-8-18-14/h2-7,9H,8,17H2,1H3/t9-/m1/s1
InChIKeyZEVNSGKLSJNQFP-SECBINFHSA-N
XLogP3.99
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
1-[2-(1,3-benzodioxol-5-yloxy)-6-fluorophenyl]ethanamine
CID 43188982
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
CID 63532122
2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107709115
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine (CID 78937691) is (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine is C[C@@H](N)c1ccc(Oc2ccc3c(c2)OCO3)c(Br)c1.
What is the InChIKey of (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine?
The InChIKey is ZEVNSGKLSJNQFP-SECBINFHSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9(17)10-2-4-13(12(16)6-10)20-11-3-5-14-15(7-11)19-8-18-14/h2-7,9H,8,17H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine?
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine has a molecular weight of 336.19 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine is sourced from PubChem (CID 78937691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).