2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol

C13H20BrNO3 — CID 66537178

IUPAC2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
SMILESCCCOc1c(OC)ccc(Br)c1CNCCO
InChIInChI=1S/C13H20BrNO3/c1-3-8-18-13-10(9-15-6-7-16)11(14)4-5-12(13)17-2/h4-5,15-16H,3,6-9H2,1-2H3
InChIKeyJKVIRPWRPDERIT-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.33
Rot. Bonds8

About 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol

2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol (PubChem CID 66537178) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
PubChem CID66537178
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
SMILESCCCOc1c(OC)ccc(Br)c1CNCCO
InChIInChI=1S/C13H20BrNO3/c1-3-8-18-13-10(9-15-6-7-16)11(14)4-5-12(13)17-2/h4-5,15-16H,3,6-9H2,1-2H3
InChIKeyJKVIRPWRPDERIT-UHFFFAOYSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-methylpropan-2-amine
CID 66537350
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537190
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
CID 66536345
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66537135
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol?
The IUPAC name of 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol (CID 66537178) is 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol is CCCOc1c(OC)ccc(Br)c1CNCCO.
What is the InChIKey of 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol?
The InChIKey is JKVIRPWRPDERIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-3-8-18-13-10(9-15-6-7-16)11(14)4-5-12(13)17-2/h4-5,15-16H,3,6-9H2,1-2H3.
What are the key properties of 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol?
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol has a molecular weight of 318.21 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 66537178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).