4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol

C13H14BrNO2 — CID 106953616

IUPAC4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2ccc(Br)o2)c(C)cc1O
InChIInChI=1S/C13H14BrNO2/c1-8-6-12(16)9(2)5-11(8)15-7-10-3-4-13(14)17-10/h3-6,15-16H,7H2,1-2H3
InChIKeySIVMRSTVXQHQGR-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.98
Rot. Bonds3

About 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol

4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol (PubChem CID 106953616) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol
PubChem CID106953616
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2ccc(Br)o2)c(C)cc1O
InChIInChI=1S/C13H14BrNO2/c1-8-6-12(16)9(2)5-11(8)15-7-10-3-4-13(14)17-10/h3-6,15-16H,7H2,1-2H3
InChIKeySIVMRSTVXQHQGR-UHFFFAOYSA-N
XLogP3.98
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[3-[(5-bromofuran-2-yl)methylamino]-4-methylphenyl]acetamide
CID 43739581
4-[(5-bromofuran-2-yl)methylamino]-N,3-dimethylbenzamide
CID 43740112
4-bromo-N-[(5-bromofuran-2-yl)methyl]-3,5-dimethylaniline
CID 107571841
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488
4-[(3,4-dimethylphenyl)methylamino]-2,5-dimethylphenol
CID 106953736
4-(furan-3-ylmethylamino)-2,5-dimethylphenol
CID 106954030
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
5-bromo-N-[(5-bromofuran-2-yl)methyl]-2-fluoroaniline
CID 43555430
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953832
1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 16787243

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol?
The IUPAC name of 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol (CID 106953616) is 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol is Cc1cc(NCc2ccc(Br)o2)c(C)cc1O.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol?
The InChIKey is SIVMRSTVXQHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8-6-12(16)9(2)5-11(8)15-7-10-3-4-13(14)17-10/h3-6,15-16H,7H2,1-2H3.
What are the key properties of 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol?
4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol has a molecular weight of 296.16 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol is sourced from PubChem (CID 106953616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).