3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol

C10H14BrNO2 — CID 170829300

IUPAC3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
SMILESCc1cc(Br)cc(C(O)C(O)CN)c1
InChIInChI=1S/C10H14BrNO2/c1-6-2-7(4-8(11)3-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyNQWIFDXZUSMOAO-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.11
Rot. Bonds3

About 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol

3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol (PubChem CID 170829300) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
PubChem CID170829300
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
SMILESCc1cc(Br)cc(C(O)C(O)CN)c1
InChIInChI=1S/C10H14BrNO2/c1-6-2-7(4-8(11)3-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyNQWIFDXZUSMOAO-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol
CID 171859224
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
3-amino-1-(3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 65190666
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
2-(3-bromo-5-methylphenyl)-2-fluoroethanol
CID 178200098
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
3-amino-1-(3,5-dibromophenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 107981150
1-bromo-3-(1-chloroethyl)-5-methylbenzene
CID 130132226
3-amino-1-(3,5-dimethylphenyl)-2-(4-fluorophenyl)propan-1-ol
CID 65185730
3-amino-1-(3,5-dimethylphenyl)-2-(2-methylphenyl)propan-1-ol
CID 65186415
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol (CID 170829300) is 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol is Cc1cc(Br)cc(C(O)C(O)CN)c1.
What is the InChIKey of 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol?
The InChIKey is NQWIFDXZUSMOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-6-2-7(4-8(11)3-6)10(14)9(13)5-12/h2-4,9-10,13-14H,5,12H2,1H3.
What are the key properties of 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol?
3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol has a molecular weight of 260.13 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 170829300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).