2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol

C14H19NO — CID 106220366

IUPAC2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol
SMILESC#CCCCNCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H19NO/c1-4-5-6-7-15-10-13-8-11(2)14(16)12(3)9-13/h1,8-9,15-16H,5-7,10H2,2-3H3
InChIKeyJEVPIEFXKDESFV-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.51
Rot. Bonds5

About 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol

2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol (PubChem CID 106220366) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol
PubChem CID106220366
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol
SMILESC#CCCCNCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H19NO/c1-4-5-6-7-15-10-13-8-11(2)14(16)12(3)9-13/h1,8-9,15-16H,5-7,10H2,2-3H3
InChIKeyJEVPIEFXKDESFV-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris((dimethylamino)methyl)phenol
CID 7026
Phenol, 4-[(dimethylamino)methyl]-2,6-bis(1,1-dimethylethyl)-
CID 66609
LY 231617
CID 3968
2-[(Butylamino)methyl]phenol
CID 487839
3,5-Ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
CID 854751
p-Cresol, alpha-(dimethylamino)-2,6-diisopropyl-
CID 21025
4-((Methylamino)methyl)phenol
CID 13104924
Phenol, 4-((dimethylamino)methyl)-2,6-bis(1,1-dimethylethyl)-, hydrochloride (1:1)
CID 3013953
Phenol, 2,4,6-tris[[[3-(dimethylamino)propyl]amino]methyl]-
CID 59915543
4-Tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol
CID 241059
2-[[2-[(2-Hydroxy-5-methylphenyl)methylamino]ethylamino]methyl]-4-methylphenol
CID 3627083
Phenol, 4-[(dimethylamino)methyl]-2,6-dimethyl-
CID 39355

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol (CID 106220366) is 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol is C#CCCCNCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol?
The InChIKey is JEVPIEFXKDESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-6-7-15-10-13-8-11(2)14(16)12(3)9-13/h1,8-9,15-16H,5-7,10H2,2-3H3.
What are the key properties of 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol?
2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol has a molecular weight of 217.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol is sourced from PubChem (CID 106220366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).