2-amino-2-(4-bromophenyl)propane-1,3-diol

C9H12BrNO2 — CID 130045533

IUPAC2-amino-2-(4-bromophenyl)propane-1,3-diol
SMILESNC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO2/c10-8-3-1-7(2-4-8)9(11,5-12)6-13/h1-4,12-13H,5-6,11H2
InChIKeyKYUQIMYXGASXAD-UHFFFAOYSA-N
MW246.10 g/mol
LogP0.59
Rot. Bonds3

About 2-amino-2-(4-bromophenyl)propane-1,3-diol

2-amino-2-(4-bromophenyl)propane-1,3-diol (PubChem CID 130045533) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-amino-2-(4-bromophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(4-bromophenyl)propane-1,3-diol
PubChem CID130045533
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-amino-2-(4-bromophenyl)propane-1,3-diol
SMILESNC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO2/c10-8-3-1-7(2-4-8)9(11,5-12)6-13/h1-4,12-13H,5-6,11H2
InChIKeyKYUQIMYXGASXAD-UHFFFAOYSA-N
XLogP0.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-bromophenyl)pentanoic acid
CID 64664733
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
CID 66582585
2-amino-2-(hydroxymethyl)propane-1,3-diol;1-bromo-4-chlorobenzene;sulfane
CID 69444864
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol;osmium
CID 160846358
methyl 3-amino-3-(4-bromophenyl)pentanoate
CID 79848287
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
2-(4-bromophenyl)propan-2-amine;hydroiodide
CID 163210830
2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol
CID 64819301
2-amino-2,3-bis(4-methylphenyl)propan-1-ol
CID 18723694
2-(4-bromophenyl)-2-(trimethylsilylmethyl)propane-1,3-diol
CID 106324292
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
2-(4-bromophenyl)-2-(methylamino)butan-1-ol
CID 61056533

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromophenyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(4-bromophenyl)propane-1,3-diol (CID 130045533) is 2-amino-2-(4-bromophenyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(4-bromophenyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(4-bromophenyl)propane-1,3-diol is NC(CO)(CO)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-2-(4-bromophenyl)propane-1,3-diol?
The InChIKey is KYUQIMYXGASXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c10-8-3-1-7(2-4-8)9(11,5-12)6-13/h1-4,12-13H,5-6,11H2.
What are the key properties of 2-amino-2-(4-bromophenyl)propane-1,3-diol?
2-amino-2-(4-bromophenyl)propane-1,3-diol has a molecular weight of 246.10 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromophenyl)propane-1,3-diol is sourced from PubChem (CID 130045533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).