1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol

C12H18BrNO2 — CID 171892057

IUPAC1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
SMILESCc1cc(C)c(N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H18BrNO2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,14H2,1-2H3
InChIKeyBFBYBBROXCLETP-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.06
Rot. Bonds4

About 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol

1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol (PubChem CID 171892057) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
PubChem CID171892057
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
SMILESCc1cc(C)c(N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H18BrNO2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,14H2,1-2H3
InChIKeyBFBYBBROXCLETP-UHFFFAOYSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3,5-dimethylphenyl)-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-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
CID 171881305
1-(2-amino-3,5-dimethylphenyl)-4-chlorobutane-1,2-diol
CID 171893848
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
CID 171892078
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanamide
CID 171868212
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171866152
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
(S)-(2-amino-3,5-dimethylphenyl)-phenylmethanol
CID 799505

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol?
The IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol (CID 171892057) is 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol?
The canonical SMILES for 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol is Cc1cc(C)c(N)c(C(O)C(O)CCBr)c1.
What is the InChIKey of 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol?
The InChIKey is BFBYBBROXCLETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,14H2,1-2H3.
What are the key properties of 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol?
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol has a molecular weight of 288.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).