2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol

C13H20BrNO2 — CID 115216219

IUPAC2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
SMILESCOc1c(C)c(C)c(Br)c(C)c1CNCCO
InChIInChI=1S/C13H20BrNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h15-16H,5-7H2,1-4H3
InChIKeyKKBSLSRWCOPVRA-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.46
Rot. Bonds5

About 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol

2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol (PubChem CID 115216219) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
PubChem CID115216219
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
SMILESCOc1c(C)c(C)c(Br)c(C)c1CNCCO
InChIInChI=1S/C13H20BrNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h15-16H,5-7H2,1-4H3
InChIKeyKKBSLSRWCOPVRA-UHFFFAOYSA-N
XLogP2.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.46
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

N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
1-N-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135975
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
[1-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclobutyl]methanol
CID 116929655
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
3-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)propan-1-ol
CID 117117637
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol?
The IUPAC name of 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol (CID 115216219) is 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol is COc1c(C)c(C)c(Br)c(C)c1CNCCO.
What is the InChIKey of 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol?
The InChIKey is KKBSLSRWCOPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h15-16H,5-7H2,1-4H3.
What are the key properties of 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol?
2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol has a molecular weight of 302.21 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol is sourced from PubChem (CID 115216219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).