1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol

C12H18BrNO2 — CID 171892061

IUPAC1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
SMILESNCCc1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-3-1-9(2-4-10)6-8-14/h1-4,11-12,15-16H,5-8,14H2
InChIKeyDWZLEFQXFBHSCX-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.37
Rot. Bonds6

About 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol

1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol (PubChem CID 171892061) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
PubChem CID171892061
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
SMILESNCCc1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-3-1-9(2-4-10)6-8-14/h1-4,11-12,15-16H,5-8,14H2
InChIKeyDWZLEFQXFBHSCX-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
CID 170828089
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol (CID 171892061) is 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol is NCCc1ccc(C(O)C(O)CCBr)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The InChIKey is DWZLEFQXFBHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-3-1-9(2-4-10)6-8-14/h1-4,11-12,15-16H,5-8,14H2.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol has a molecular weight of 288.19 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).