3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol

C14H22ClNO4 — CID 103377157

IUPAC3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
SMILESCOc1ccc(C(CN)OC(C)C(C)O)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO4/c1-8(17)9(2)20-12(7-16)10-5-6-11(18-3)14(19-4)13(10)15/h5-6,8-9,12,17H,7,16H2,1-4H3
InChIKeyVBARUSYXNCSTGM-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.14
Rot. Bonds7

About 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol

3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol (PubChem CID 103377157) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol.

Molecular Properties

Compound Name3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
PubChem CID103377157
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
SMILESCOc1ccc(C(CN)OC(C)C(C)O)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO4/c1-8(17)9(2)20-12(7-16)10-5-6-11(18-3)14(19-4)13(10)15/h5-6,8-9,12,17H,7,16H2,1-4H3
InChIKeyVBARUSYXNCSTGM-UHFFFAOYSA-N
XLogP2.14
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-1-(2,3,4-trimethoxyphenyl)ethoxy]butan-2-ol
CID 103377252
3-[2-amino-1-(3,4,5-trimethoxyphenyl)ethoxy]butan-2-ol
CID 103377036
3-[2-amino-1-(3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377072
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
CID 66098501
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
1-(2-chloro-3,4-dimethoxyphenyl)-2-propan-2-yloxyethanol
CID 79566842
amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate
CID 174797726
2-methoxy-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 66070513
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol?
The IUPAC name of 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol (CID 103377157) is 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol.
What is the SMILES notation for 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol?
The canonical SMILES for 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol is COc1ccc(C(CN)OC(C)C(C)O)c(Cl)c1OC.
What is the InChIKey of 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol?
The InChIKey is VBARUSYXNCSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4/c1-8(17)9(2)20-12(7-16)10-5-6-11(18-3)14(19-4)13(10)15/h5-6,8-9,12,17H,7,16H2,1-4H3.
What are the key properties of 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol?
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol has a molecular weight of 303.79 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol is sourced from PubChem (CID 103377157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).