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

C12H20N2O2 — CID 171881305

IUPAC4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C)c(N)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H20N2O2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,13-14H2,1-2H3
InChIKeyQQYILCHORKJTQQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.63
Rot. Bonds4

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

4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol (PubChem CID 171881305) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
PubChem CID171881305
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C)c(N)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H20N2O2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,13-14H2,1-2H3
InChIKeyQQYILCHORKJTQQ-UHFFFAOYSA-N
XLogP0.63
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3,5-dimethylphenyl)-4-chlorobutane-1,2-diol
CID 171893848
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
CID 171892057
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
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-diamino-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928218
4-amino-1-(3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880754
4-amino-1-(2-amino-4-methylpyrimidin-5-yl)butane-1,2-diol
CID 171881061
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
(S)-(2-amino-3,5-dimethylphenyl)-phenylmethanol
CID 799505

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol (CID 171881305) is 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol is Cc1cc(C)c(N)c(C(O)C(O)CCN)c1.
What is the InChIKey of 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol?
The InChIKey is QQYILCHORKJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7-5-8(2)11(14)9(6-7)12(16)10(15)3-4-13/h5-6,10,12,15-16H,3-4,13-14H2,1-2H3.
What are the key properties of 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol?
4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol has a molecular weight of 224.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol is sourced from PubChem (CID 171881305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).