2,6-dimethylaniline;hexane-1,1-diol

C14H25NO2 — CID 174640361

IUPAC2,6-dimethylaniline;hexane-1,1-diol
SMILESCCCCCC(O)O.Cc1cccc(C)c1N
InChIInChI=1S/C8H11N.C6H14O2/c1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6(7)8/h3-5H,9H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyPEXYAPNNDMACLI-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.76
Rot. Bonds4

About 2,6-dimethylaniline;hexane-1,1-diol

2,6-dimethylaniline;hexane-1,1-diol (PubChem CID 174640361) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2,6-dimethylaniline;hexane-1,1-diol.

Molecular Properties

Compound Name2,6-dimethylaniline;hexane-1,1-diol
PubChem CID174640361
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2,6-dimethylaniline;hexane-1,1-diol
SMILESCCCCCC(O)O.Cc1cccc(C)c1N
InChIInChI=1S/C8H11N.C6H14O2/c1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6(7)8/h3-5H,9H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyPEXYAPNNDMACLI-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

aniline;hexane-1,1-diol
CID 174683657
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
decane;dodecane-1,1-diol
CID 162011285
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
methoxymethane;tridecane-1,1-diol
CID 18004105
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylaniline;hexane-1,1-diol?
The IUPAC name of 2,6-dimethylaniline;hexane-1,1-diol (CID 174640361) is 2,6-dimethylaniline;hexane-1,1-diol.
What is the SMILES notation for 2,6-dimethylaniline;hexane-1,1-diol?
The canonical SMILES for 2,6-dimethylaniline;hexane-1,1-diol is CCCCCC(O)O.Cc1cccc(C)c1N.
What is the InChIKey of 2,6-dimethylaniline;hexane-1,1-diol?
The InChIKey is PEXYAPNNDMACLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H14O2/c1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6(7)8/h3-5H,9H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of 2,6-dimethylaniline;hexane-1,1-diol?
2,6-dimethylaniline;hexane-1,1-diol has a molecular weight of 239.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylaniline;hexane-1,1-diol is sourced from PubChem (CID 174640361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).