2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol

C17H30N2O — CID 40800557

IUPAC2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol
SMILESCC[C@@H](C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
InChIInChI=1S/C17H30N2O/c1-7-13(2)8-14-9-15(11-18(3)4)17(20)16(10-14)12-19(5)6/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m1/s1
InChIKeyFAVRAVSICFFZOJ-CYBMUJFWSA-N
MW278.44 g/mol
LogP3.10
Rot. Bonds7

About 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol

2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol (PubChem CID 40800557) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol.

Molecular Properties

Compound Name2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol
PubChem CID40800557
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol
SMILESCC[C@@H](C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
InChIInChI=1S/C17H30N2O/c1-7-13(2)8-14-9-15(11-18(3)4)17(20)16(10-14)12-19(5)6/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m1/s1
InChIKeyFAVRAVSICFFZOJ-CYBMUJFWSA-N
XLogP3.10
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol?
The IUPAC name of 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol (CID 40800557) is 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol.
What is the SMILES notation for 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol?
The canonical SMILES for 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol is CC[C@@H](C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.
What is the InChIKey of 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol?
The InChIKey is FAVRAVSICFFZOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30N2O/c1-7-13(2)8-14-9-15(11-18(3)4)17(20)16(10-14)12-19(5)6/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m1/s1.
What are the key properties of 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol?
2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol has a molecular weight of 278.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(dimethylamino)methyl]-4-[(2R)-2-methylbutyl]phenol is sourced from PubChem (CID 40800557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).