(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine

C11H12BrNO2 — CID 3979653

IUPAC(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
SMILESNC(c1cc2c(cc1Br)OCO2)C1CC1
InChIInChI=1S/C11H12BrNO2/c12-8-4-10-9(14-5-15-10)3-7(8)11(13)6-1-2-6/h3-4,6,11H,1-2,5,13H2
InChIKeyNYKIPWLBDUMEGN-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.59
Rot. Bonds2

About (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine

(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine (PubChem CID 3979653) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
PubChem CID3979653
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
SMILESNC(c1cc2c(cc1Br)OCO2)C1CC1
InChIInChI=1S/C11H12BrNO2/c12-8-4-10-9(14-5-15-10)3-7(8)11(13)6-1-2-6/h3-4,6,11H,1-2,5,13H2
InChIKeyNYKIPWLBDUMEGN-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
CID 171250777
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
(S)-(2-bromo-4-fluoro-5-methylphenyl)-cyclopropylmethanamine
CID 131080956
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(6-methyl-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine
CID 116935914
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine (CID 3979653) is (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine is NC(c1cc2c(cc1Br)OCO2)C1CC1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine?
The InChIKey is NYKIPWLBDUMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-8-4-10-9(14-5-15-10)3-7(8)11(13)6-1-2-6/h3-4,6,11H,1-2,5,13H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine?
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine has a molecular weight of 270.13 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine is sourced from PubChem (CID 3979653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).