4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol

C13H21BrN2O2 — CID 83926197

IUPAC4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol
SMILESCCOc1ccc(C(O)C(CCN)NC)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-3-18-12-5-4-9(8-10(12)14)13(17)11(16-2)6-7-15/h4-5,8,11,13,16-17H,3,6-7,15H2,1-2H3
InChIKeyFGFLAOXWUHAKMT-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.82
Rot. Bonds7

About 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol

4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol (PubChem CID 83926197) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol
PubChem CID83926197
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol
SMILESCCOc1ccc(C(O)C(CCN)NC)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-3-18-12-5-4-9(8-10(12)14)13(17)11(16-2)6-7-15/h4-5,8,11,13,16-17H,3,6-7,15H2,1-2H3
InChIKeyFGFLAOXWUHAKMT-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(2-ethoxy-5-ethylphenyl)-2-(methylamino)butan-1-ol
CID 83942552
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
CID 104657518
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
1-(3-bromo-4-ethoxyphenyl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107979922
(3-bromo-4-ethoxyphenyl)-(4-ethylphenyl)methanol
CID 67459476
1-(3-bromo-4-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 113438055
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol?
The IUPAC name of 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol (CID 83926197) is 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol.
What is the SMILES notation for 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol?
The canonical SMILES for 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol is CCOc1ccc(C(O)C(CCN)NC)cc1Br.
What is the InChIKey of 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol?
The InChIKey is FGFLAOXWUHAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-3-18-12-5-4-9(8-10(12)14)13(17)11(16-2)6-7-15/h4-5,8,11,13,16-17H,3,6-7,15H2,1-2H3.
What are the key properties of 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol?
4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol has a molecular weight of 317.23 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-4-ethoxyphenyl)-2-(methylamino)butan-1-ol is sourced from PubChem (CID 83926197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).