5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol

C15H14BrNO3 — CID 107700357

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2cc3c(cc2Br)OCO3)cc1O
InChIInChI=1S/C15H14BrNO3/c1-9-2-3-11(5-13(9)18)17-7-10-4-14-15(6-12(10)16)20-8-19-14/h2-6,17-18H,7-8H2,1H3
InChIKeyLEECXYSMHXHXSY-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.80
Rot. Bonds3

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol

5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol (PubChem CID 107700357) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
PubChem CID107700357
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2cc3c(cc2Br)OCO3)cc1O
InChIInChI=1S/C15H14BrNO3/c1-9-2-3-11(5-13(9)18)17-7-10-4-14-15(6-12(10)16)20-8-19-14/h2-6,17-18H,7-8H2,1H3
InChIKeyLEECXYSMHXHXSY-UHFFFAOYSA-N
XLogP3.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43393583
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
2,6-dibromo-4-[(3-hydroxy-4-methylanilino)methyl]phenol
CID 107741199
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol (CID 107700357) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol is Cc1ccc(NCc2cc3c(cc2Br)OCO3)cc1O.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol?
The InChIKey is LEECXYSMHXHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-2-3-11(5-13(9)18)17-7-10-4-14-15(6-12(10)16)20-8-19-14/h2-6,17-18H,7-8H2,1H3.
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol has a molecular weight of 336.19 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol is sourced from PubChem (CID 107700357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).