4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol

C13H20BrNO2 — CID 64912156

IUPAC4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
SMILESCOc1ccc(C(C)NCCC(C)O)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-9(16)6-7-15-10(2)11-4-5-13(17-3)12(14)8-11/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyUYYWAIJQGZJDAC-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.88
Rot. Bonds6

About 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol

4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol (PubChem CID 64912156) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
PubChem CID64912156
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
SMILESCOc1ccc(C(C)NCCC(C)O)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-9(16)6-7-15-10(2)11-4-5-13(17-3)12(14)8-11/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyUYYWAIJQGZJDAC-UHFFFAOYSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]butan-2-ol
CID 64910692
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
2-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
CID 103901899
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol?
The IUPAC name of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol (CID 64912156) is 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol.
What is the SMILES notation for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol?
The canonical SMILES for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol is COc1ccc(C(C)NCCC(C)O)cc1Br.
What is the InChIKey of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol?
The InChIKey is UYYWAIJQGZJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(16)6-7-15-10(2)11-4-5-13(17-3)12(14)8-11/h4-5,8-10,15-16H,6-7H2,1-3H3.
What are the key properties of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol?
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol is sourced from PubChem (CID 64912156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).