4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol

C18H31NO — CID 100913715

IUPAC4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol
SMILESCc1cccc(C)c1NC(C(O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-12-10-9-11-13(2)14(12)19-15(17(3,4)5)16(20)18(6,7)8/h9-11,15-16,19-20H,1-8H3
InChIKeyJBVUDEITVOBKKE-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.54
Rot. Bonds3

About 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol

4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol (PubChem CID 100913715) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol.

Molecular Properties

Compound Name4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol
PubChem CID100913715
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol
SMILESCc1cccc(C)c1NC(C(O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-12-10-9-11-13(2)14(12)19-15(17(3,4)5)16(20)18(6,7)8/h9-11,15-16,19-20H,1-8H3
InChIKeyJBVUDEITVOBKKE-UHFFFAOYSA-N
XLogP4.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol?
The IUPAC name of 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol (CID 100913715) is 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol.
What is the SMILES notation for 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol?
The canonical SMILES for 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol is Cc1cccc(C)c1NC(C(O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol?
The InChIKey is JBVUDEITVOBKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-12-10-9-11-13(2)14(12)19-15(17(3,4)5)16(20)18(6,7)8/h9-11,15-16,19-20H,1-8H3.
What are the key properties of 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol?
4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol has a molecular weight of 277.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylanilino)-2,2,5,5-tetramethylhexan-3-ol is sourced from PubChem (CID 100913715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).