1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

C14H18BrNO2 — CID 117497114

IUPAC1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2Br)OC(C)(C)O3)CC1
InChIInChI=1S/C14H18BrNO2/c1-8(16)14(4-5-14)9-6-11-12(7-10(9)15)18-13(2,3)17-11/h6-8H,4-5,16H2,1-3H3
InChIKeySCRKPRCVJQYTGS-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.34
Rot. Bonds2

About 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (PubChem CID 117497114) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
PubChem CID117497114
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2Br)OC(C)(C)O3)CC1
InChIInChI=1S/C14H18BrNO2/c1-8(16)14(4-5-14)9-6-11-12(7-10(9)15)18-13(2,3)17-11/h6-8H,4-5,16H2,1-3H3
InChIKeySCRKPRCVJQYTGS-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (CID 117497114) is 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is CC(N)C1(c2cc3c(cc2Br)OC(C)(C)O3)CC1.
What is the InChIKey of 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The InChIKey is SCRKPRCVJQYTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-8(16)14(4-5-14)9-6-11-12(7-10(9)15)18-13(2,3)17-11/h6-8H,4-5,16H2,1-3H3.
What are the key properties of 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine has a molecular weight of 312.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117497114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).