2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol

C13H18BrNO — CID 117112194

IUPAC2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(C2(CN)CC2)c1O
InChIInChI=1S/C13H18BrNO/c1-7-8(2)12(16)10(9(3)11(7)14)13(6-15)4-5-13/h16H,4-6,15H2,1-3H3
InChIKeyZJKQDCDIIAAACW-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.07
Rot. Bonds2

About 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol

2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol (PubChem CID 117112194) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol
PubChem CID117112194
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(C2(CN)CC2)c1O
InChIInChI=1S/C13H18BrNO/c1-7-8(2)12(16)10(9(3)11(7)14)13(6-15)4-5-13/h16H,4-6,15H2,1-3H3
InChIKeyZJKQDCDIIAAACW-UHFFFAOYSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol?
The IUPAC name of 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol (CID 117112194) is 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol.
What is the SMILES notation for 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol?
The canonical SMILES for 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol is Cc1c(C)c(Br)c(C)c(C2(CN)CC2)c1O.
What is the InChIKey of 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol?
The InChIKey is ZJKQDCDIIAAACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-7-8(2)12(16)10(9(3)11(7)14)13(6-15)4-5-13/h16H,4-6,15H2,1-3H3.
What are the key properties of 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol?
2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol has a molecular weight of 284.20 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol is sourced from PubChem (CID 117112194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).