2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol

C13H22N2O — CID 21057500

IUPAC2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCCCN(C)C)c1
InChIInChI=1S/C13H22N2O/c1-11-5-6-13(16)12(9-11)10-14-7-4-8-15(2)3/h5-6,9,14,16H,4,7-8,10H2,1-3H3
InChIKeyKQGONYKPOVJWTR-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.74
Rot. Bonds6

About 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol

2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol (PubChem CID 21057500) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
PubChem CID21057500
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCCCN(C)C)c1
InChIInChI=1S/C13H22N2O/c1-11-5-6-13(16)12(9-11)10-14-7-4-8-15(2)3/h5-6,9,14,16H,4,7-8,10H2,1-3H3
InChIKeyKQGONYKPOVJWTR-UHFFFAOYSA-N
XLogP1.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
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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Related Compounds

4-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 63325666
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
4-methyl-2-[[2-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959999
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
4-amino-2-[[2-(dimethylamino)ethylamino]methyl]phenol
CID 153328752
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[[(2-chlorophenyl)methylamino]methyl]-4-methylphenol
CID 63323116
2-[(2-cyclopentylethylamino)methyl]-4-methylphenol
CID 63324647
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054
3-[(2-fluoro-5-methylphenyl)methylamino]propan-1-ol
CID 115632162

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol (CID 21057500) is 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol is Cc1ccc(O)c(CNCCCN(C)C)c1.
What is the InChIKey of 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol?
The InChIKey is KQGONYKPOVJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-6-13(16)12(9-11)10-14-7-4-8-15(2)3/h5-6,9,14,16H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol?
2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol has a molecular weight of 222.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol is sourced from PubChem (CID 21057500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).