6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol

C11H16BrNO — CID 117398567

IUPAC6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol
SMILESCc1cc(C(C)(C)N)c(O)c(Br)c1C
InChIInChI=1S/C11H16BrNO/c1-6-5-8(11(3,4)13)10(14)9(12)7(6)2/h5,14H,13H2,1-4H3
InChIKeyVXKNGFKSKROFLP-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.97
Rot. Bonds1

About 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol

6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol (PubChem CID 117398567) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol.

Molecular Properties

Compound Name6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol
PubChem CID117398567
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol
SMILESCc1cc(C(C)(C)N)c(O)c(Br)c1C
InChIInChI=1S/C11H16BrNO/c1-6-5-8(11(3,4)13)10(14)9(12)7(6)2/h5,14H,13H2,1-4H3
InChIKeyVXKNGFKSKROFLP-UHFFFAOYSA-N
XLogP2.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopropan-2-yl)-2,3,6-trimethylphenol
CID 117111890
5-(2-aminopropan-2-yl)-2-fluoro-3,6-dimethylphenol
CID 84774489
4-(2-aminopropan-2-yl)-2-bromo-3,5,6-trimethylphenol
CID 117111894
2-(2-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 117372735
5-(2-aminopropan-2-yl)-2-bromo-3-methylphenol
CID 84802497
2-(2-aminopropan-2-yl)-3-bromo-6-fluoro-4-methylphenol
CID 84807026
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
4-(2-aminopropan-2-yl)-2,6-dimethylphenol
CID 23620728
2-(4-bromo-2,3-dimethylphenyl)propan-2-amine
CID 84801575
3-(2-aminopropan-2-yl)-6-methylbenzene-1,2-diol
CID 117278739
4-(2-aminopropan-2-yl)-2-methylbenzene-1,3-diol
CID 117278740
2-bromo-6-(2-hydroxypropyl)-3,4-dimethylphenol
CID 117400955

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol?
The IUPAC name of 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol (CID 117398567) is 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol.
What is the SMILES notation for 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol?
The canonical SMILES for 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol is Cc1cc(C(C)(C)N)c(O)c(Br)c1C.
What is the InChIKey of 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol?
The InChIKey is VXKNGFKSKROFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-6-5-8(11(3,4)13)10(14)9(12)7(6)2/h5,14H,13H2,1-4H3.
What are the key properties of 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol?
6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol has a molecular weight of 258.16 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropan-2-yl)-2-bromo-3,4-dimethylphenol is sourced from PubChem (CID 117398567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).