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

C15H24BrNO3 — CID 111448708

IUPAC3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1c(Br)cc(CNC(C)C(C)CO)cc1OC
InChIInChI=1S/C15H24BrNO3/c1-5-20-15-13(16)6-12(7-14(15)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3
InChIKeyWOTJTWSYKKACDB-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.96
Rot. Bonds8

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

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 111448708) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
PubChem CID111448708
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1c(Br)cc(CNC(C)C(C)CO)cc1OC
InChIInChI=1S/C15H24BrNO3/c1-5-20-15-13(16)6-12(7-14(15)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3
InChIKeyWOTJTWSYKKACDB-UHFFFAOYSA-N
XLogP2.96
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 113240691
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol (CID 111448708) is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol is CCOc1c(Br)cc(CNC(C)C(C)CO)cc1OC.
What is the InChIKey of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is WOTJTWSYKKACDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-5-20-15-13(16)6-12(7-14(15)19-4)8-17-11(3)10(2)9-18/h6-7,10-11,17-18H,5,8-9H2,1-4H3.
What are the key properties of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 346.27 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).