(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine

C13H16BrNO3 — CID 171250777

IUPAC(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
SMILESN[C@@H](c1cc2c(cc1Br)OCO2)C1CCOCC1
InChIInChI=1S/C13H16BrNO3/c14-10-6-12-11(17-7-18-12)5-9(10)13(15)8-1-3-16-4-2-8/h5-6,8,13H,1-4,7,15H2/t13-/m1/s1
InChIKeyJIGAZVAHBITTIW-CYBMUJFWSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds2

About (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine

(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine (PubChem CID 171250777) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
PubChem CID171250777
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
SMILESN[C@@H](c1cc2c(cc1Br)OCO2)C1CCOCC1
InChIInChI=1S/C13H16BrNO3/c14-10-6-12-11(17-7-18-12)5-9(10)13(15)8-1-3-16-4-2-8/h5-6,8,13H,1-4,7,15H2/t13-/m1/s1
InChIKeyJIGAZVAHBITTIW-CYBMUJFWSA-N
XLogP2.60
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
5-[amino(oxan-4-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62906373
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
(4-bromonaphthalen-1-yl)-(oxan-4-yl)methanamine
CID 79597275
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310

Frequently Asked Questions

What is the IUPAC name of (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine?
The IUPAC name of (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine (CID 171250777) is (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine?
The canonical SMILES for (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine is N[C@@H](c1cc2c(cc1Br)OCO2)C1CCOCC1.
What is the InChIKey of (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine?
The InChIKey is JIGAZVAHBITTIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-6-12-11(17-7-18-12)5-9(10)13(15)8-1-3-16-4-2-8/h5-6,8,13H,1-4,7,15H2/t13-/m1/s1.
What are the key properties of (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine?
(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine has a molecular weight of 314.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 171250777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).