4-(3-aminobutyl)-2-bromo-6-ethoxyphenol

C12H18BrNO2 — CID 83954219

IUPAC4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
SMILESCCOc1cc(CCC(C)N)cc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-3-16-11-7-9(5-4-8(2)14)6-10(13)12(11)15/h6-8,15H,3-5,14H2,1-2H3
InChIKeyUPWMBWCYCCLEGD-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.83
Rot. Bonds5

About 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol

4-(3-aminobutyl)-2-bromo-6-ethoxyphenol (PubChem CID 83954219) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol.

Molecular Properties

Compound Name4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
PubChem CID83954219
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
SMILESCCOc1cc(CCC(C)N)cc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-3-16-11-7-9(5-4-8(2)14)6-10(13)12(11)15/h6-8,15H,3-5,14H2,1-2H3
InChIKeyUPWMBWCYCCLEGD-UHFFFAOYSA-N
XLogP2.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
4-[(3S)-3-aminobutyl]-2-ethoxyphenol
CID 94920449
4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
2-bromo-6-ethoxy-4-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82977073
4-[(1R)-1-amino-4-hydroxybutyl]-2-bromo-6-ethoxyphenol
CID 171207508
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
2-bromo-4-[(dibutylamino)methyl]-6-ethoxyphenol
CID 82958008
(2S)-4-(3,5-dibromophenyl)butan-2-amine
CID 130719784
4-(3-chloro-5-ethoxy-4-propoxyphenyl)butan-2-amine
CID 83952634
4-[(R)-amino(cyclopropyl)methyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171207484
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol?
The IUPAC name of 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol (CID 83954219) is 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol.
What is the SMILES notation for 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol?
The canonical SMILES for 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol is CCOc1cc(CCC(C)N)cc(Br)c1O.
What is the InChIKey of 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol?
The InChIKey is UPWMBWCYCCLEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-3-16-11-7-9(5-4-8(2)14)6-10(13)12(11)15/h6-8,15H,3-5,14H2,1-2H3.
What are the key properties of 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol?
4-(3-aminobutyl)-2-bromo-6-ethoxyphenol has a molecular weight of 288.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)-2-bromo-6-ethoxyphenol is sourced from PubChem (CID 83954219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).