4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol

C16H16BrNO3 — CID 106953819

IUPAC4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2cc(Br)c3c(c2)OCO3)c(C)cc1O
InChIInChI=1S/C16H16BrNO3/c1-9-4-14(19)10(2)3-13(9)18-7-11-5-12(17)16-15(6-11)20-8-21-16/h3-6,18-19H,7-8H2,1-2H3
InChIKeyCVQLXIAODQCIHJ-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.11
Rot. Bonds3

About 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol (PubChem CID 106953819) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
PubChem CID106953819
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2cc(Br)c3c(c2)OCO3)c(C)cc1O
InChIInChI=1S/C16H16BrNO3/c1-9-4-14(19)10(2)3-13(9)18-7-11-5-12(17)16-15(6-11)20-8-21-16/h3-6,18-19H,7-8H2,1-2H3
InChIKeyCVQLXIAODQCIHJ-UHFFFAOYSA-N
XLogP4.11
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953832
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol?
The IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol (CID 106953819) is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol is Cc1cc(NCc2cc(Br)c3c(c2)OCO3)c(C)cc1O.
What is the InChIKey of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol?
The InChIKey is CVQLXIAODQCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-9-4-14(19)10(2)3-13(9)18-7-11-5-12(17)16-15(6-11)20-8-21-16/h3-6,18-19H,7-8H2,1-2H3.
What are the key properties of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol?
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol has a molecular weight of 350.21 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol is sourced from PubChem (CID 106953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).