1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine

C12H16BrNO3 — CID 117486233

IUPAC1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine
SMILESCOc1cc(Br)c(OC)c(C2(N)CC2)c1OC
InChIInChI=1S/C12H16BrNO3/c1-15-8-6-7(13)10(16-2)9(11(8)17-3)12(14)4-5-12/h6H,4-5,14H2,1-3H3
InChIKeyTUKCVQPDVCJBPM-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.42
Rot. Bonds4

About 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine

1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine (PubChem CID 117486233) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine
PubChem CID117486233
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine
SMILESCOc1cc(Br)c(OC)c(C2(N)CC2)c1OC
InChIInChI=1S/C12H16BrNO3/c1-15-8-6-7(13)10(16-2)9(11(8)17-3)12(14)4-5-12/h6H,4-5,14H2,1-3H3
InChIKeyTUKCVQPDVCJBPM-UHFFFAOYSA-N
XLogP2.42
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)cyclopropan-1-amine
CID 117499483
1-(3-bromo-4,5-dimethoxyphenyl)cyclopropan-1-amine
CID 84809517
1-(6-bromo-3,4-dimethoxy-2-methylphenyl)cyclopentan-1-amine
CID 117499472
1-(2,3-dimethoxy-5,6-dimethylphenyl)cyclopropan-1-amine
CID 117316555
1-(3-bromo-2-methoxy-6-methylphenyl)cyclopropan-1-amine
CID 84805227
1-(4-bromo-6-chloro-2,3-dimethoxyphenyl)cyclopropan-1-amine
CID 117491804
1-(2-bromo-4,6-dimethoxyphenyl)cyclopropan-1-amine
CID 84809508
1-(3-bromo-4,5-dimethoxyphenyl)cyclopentan-1-amine
CID 117483760
1-(3-bromo-4,5-dimethoxyphenyl)cyclohexan-1-amine
CID 117499870
1-(5-bromo-2,3-difluoro-6-methoxyphenyl)cyclobutan-1-amine
CID 117471538
1-(3-bromo-2-methoxyphenyl)cyclopropan-1-amine
CID 82622115
1-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)cyclopropan-1-amine
CID 84815906

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine?
The IUPAC name of 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine (CID 117486233) is 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine?
The canonical SMILES for 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine is COc1cc(Br)c(OC)c(C2(N)CC2)c1OC.
What is the InChIKey of 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine?
The InChIKey is TUKCVQPDVCJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-15-8-6-7(13)10(16-2)9(11(8)17-3)12(14)4-5-12/h6H,4-5,14H2,1-3H3.
What are the key properties of 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine?
1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine has a molecular weight of 302.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine is sourced from PubChem (CID 117486233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).