2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

C22H38N2O — CID 22897406

IUPAC2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2ccc(CN(C)C)c(O)c2)[C@@H](C)C1
InChIInChI=1S/C22H38N2O/c1-6-7-8-9-13-24-14-12-22(3,18(2)16-24)20-11-10-19(17-23(4)5)21(25)15-20/h10-11,15,18,25H,6-9,12-14,16-17H2,1-5H3/t18-,22-/m0/s1
InChIKeyDSIDYLWDTOEJFK-AVRDEDQJSA-N
MW346.56 g/mol
LogP4.63
Rot. Bonds8

About 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 22897406) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID22897406
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2ccc(CN(C)C)c(O)c2)[C@@H](C)C1
InChIInChI=1S/C22H38N2O/c1-6-7-8-9-13-24-14-12-22(3,18(2)16-24)20-11-10-19(17-23(4)5)21(25)15-20/h10-11,15,18,25H,6-9,12-14,16-17H2,1-5H3/t18-,22-/m0/s1
InChIKeyDSIDYLWDTOEJFK-AVRDEDQJSA-N
XLogP4.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (CID 22897406) is 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is CCCCCCN1CC[C@](C)(c2ccc(CN(C)C)c(O)c2)[C@@H](C)C1.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is DSIDYLWDTOEJFK-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H38N2O/c1-6-7-8-9-13-24-14-12-22(3,18(2)16-24)20-11-10-19(17-23(4)5)21(25)15-20/h10-11,15,18,25H,6-9,12-14,16-17H2,1-5H3/t18-,22-/m0/s1.
What are the key properties of 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 346.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 22897406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).