2-bromo-6-[(3-methylbutylamino)methyl]phenol

C12H18BrNO — CID 61390268

IUPAC2-bromo-6-[(3-methylbutylamino)methyl]phenol
SMILESCC(C)CCNCc1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO/c1-9(2)6-7-14-8-10-4-3-5-11(13)12(10)15/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyMTMLUELHZKGJJC-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.29
Rot. Bonds5

About 2-bromo-6-[(3-methylbutylamino)methyl]phenol

2-bromo-6-[(3-methylbutylamino)methyl]phenol (PubChem CID 61390268) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-bromo-6-[(3-methylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(3-methylbutylamino)methyl]phenol
PubChem CID61390268
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name2-bromo-6-[(3-methylbutylamino)methyl]phenol
SMILESCC(C)CCNCc1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO/c1-9(2)6-7-14-8-10-4-3-5-11(13)12(10)15/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyMTMLUELHZKGJJC-UHFFFAOYSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(2-methoxypropylamino)methyl]phenol
CID 102696044
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
2-bromo-6-[(2-ethylbutylamino)methyl]phenol
CID 115616914
2-bromo-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61392226
2-bromo-6-[[(3-hydroxy-2,2,4-trimethylpentyl)amino]methyl]phenol
CID 109380074
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
2-bromo-6-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 61390555
2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 61390265
2-bromo-6-[(ethoxyamino)methyl]phenol
CID 82709957
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
2-[(4-methylpentylamino)methyl]phenol
CID 61044240

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methylbutylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(3-methylbutylamino)methyl]phenol (CID 61390268) is 2-bromo-6-[(3-methylbutylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(3-methylbutylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(3-methylbutylamino)methyl]phenol is CC(C)CCNCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(3-methylbutylamino)methyl]phenol?
The InChIKey is MTMLUELHZKGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(2)6-7-14-8-10-4-3-5-11(13)12(10)15/h3-5,9,14-15H,6-8H2,1-2H3.
What are the key properties of 2-bromo-6-[(3-methylbutylamino)methyl]phenol?
2-bromo-6-[(3-methylbutylamino)methyl]phenol has a molecular weight of 272.19 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methylbutylamino)methyl]phenol is sourced from PubChem (CID 61390268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).