2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol

C11H15Br2NOS — CID 107740808

IUPAC2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
SMILESCSCCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H15Br2NOS/c1-16-4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyNINXSDDDAVWWMV-UHFFFAOYSA-N
MW369.12 g/mol
LogP3.76
Rot. Bonds6

About 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol

2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol (PubChem CID 107740808) has the molecular formula C11H15Br2NOS and a molecular weight of 369.12 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
PubChem CID107740808
Molecular FormulaC11H15Br2NOS
Molecular Weight369.12 g/mol
Exact Mass366.92
IUPAC Name2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
SMILESCSCCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H15Br2NOS/c1-16-4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyNINXSDDDAVWWMV-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 107741061
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(4,5-dibromothiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 102835841
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol (CID 107740808) is 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol is CSCCCNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol?
The InChIKey is NINXSDDDAVWWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NOS/c1-16-4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol?
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol has a molecular weight of 369.12 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol is sourced from PubChem (CID 107740808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).