1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol

C14H22BrNO3 — CID 119128629

IUPAC1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(C)O)cc(Br)c1OC
InChIInChI=1S/C14H22BrNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyLOXSJCWOFIOTHY-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.72
Rot. Bonds7

About 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol

1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol (PubChem CID 119128629) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
PubChem CID119128629
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
SMILESCCOc1cc(CNCC(C)(C)O)cc(Br)c1OC
InChIInChI=1S/C14H22BrNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyLOXSJCWOFIOTHY-UHFFFAOYSA-N
XLogP2.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128569
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
1-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128562
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 16766052
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
1-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838813
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529678

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol (CID 119128629) is 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol is CCOc1cc(CNCC(C)(C)O)cc(Br)c1OC.
What is the InChIKey of 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
The InChIKey is LOXSJCWOFIOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-5-19-12-7-10(6-11(15)13(12)18-4)8-16-9-14(2,3)17/h6-7,16-17H,5,8-9H2,1-4H3.
What are the key properties of 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol?
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 119128629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).