aniline;2,3-dimethylbutane-2,3-diol

C12H21NO2 — CID 174954079

IUPACaniline;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h1-5H,7H2;7-8H,1-4H3
InChIKeyMTDRPHLSNBVDTG-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.80
Rot. Bonds1

About aniline;2,3-dimethylbutane-2,3-diol

aniline;2,3-dimethylbutane-2,3-diol (PubChem CID 174954079) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is aniline;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Nameaniline;2,3-dimethylbutane-2,3-diol
PubChem CID174954079
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameaniline;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h1-5H,7H2;7-8H,1-4H3
InChIKeyMTDRPHLSNBVDTG-UHFFFAOYSA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;2,3-dimethylbutane-2,3-diol?
The IUPAC name of aniline;2,3-dimethylbutane-2,3-diol (CID 174954079) is aniline;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for aniline;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for aniline;2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(C)O.Nc1ccccc1.
What is the InChIKey of aniline;2,3-dimethylbutane-2,3-diol?
The InChIKey is MTDRPHLSNBVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H14O2/c7-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h1-5H,7H2;7-8H,1-4H3.
What are the key properties of aniline;2,3-dimethylbutane-2,3-diol?
aniline;2,3-dimethylbutane-2,3-diol has a molecular weight of 211.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 174954079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).