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

C12H18BrNO2 — CID 171892067

IUPAC1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
SMILESNCCc1ccccc1C(O)C(O)CCBr
InChIInChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,15-16H,5-8,14H2
InChIKeySAINYUBHOFPBBQ-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.37
Rot. Bonds6

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

1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol (PubChem CID 171892067) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
PubChem CID171892067
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
SMILESNCCc1ccccc1C(O)C(O)CCBr
InChIInChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,15-16H,5-8,14H2
InChIKeySAINYUBHOFPBBQ-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'}

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Related Compounds

1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892121
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768
2-[2-(1-fluoro-2-methylpropyl)phenyl]ethanamine
CID 115020375
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol (CID 171892067) is 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol is NCCc1ccccc1C(O)C(O)CCBr.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
The InChIKey is SAINYUBHOFPBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,15-16H,5-8,14H2.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol?
1-[2-(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-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).