2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol

C12H20N2O — CID 115318694

IUPAC2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(C)CCCN)c1
InChIInChI=1S/C12H20N2O/c1-10-4-5-12(15)11(8-10)9-14(2)7-3-6-13/h4-5,8,15H,3,6-7,9,13H2,1-2H3
InChIKeySJHZCBDDOXGMQK-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.48
Rot. Bonds5

About 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol

2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol (PubChem CID 115318694) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
PubChem CID115318694
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(C)CCCN)c1
InChIInChI=1S/C12H20N2O/c1-10-4-5-12(15)11(8-10)9-14(2)7-3-6-13/h4-5,8,15H,3,6-7,9,13H2,1-2H3
InChIKeySJHZCBDDOXGMQK-UHFFFAOYSA-N
XLogP1.48
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[methyl(pentyl)amino]methyl]phenol
CID 82976648
4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol
CID 115318850
N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylacetamide
CID 130034284
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-methyl-2-[[methyl(2-piperazin-1-ylethyl)amino]methyl]phenol
CID 63325401
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
N'-methyl-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
CID 62543775
N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
CID 104869635
4-methyl-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976772
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645

Frequently Asked Questions

What is the IUPAC name of 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol (CID 115318694) is 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(C)CCCN)c1.
What is the InChIKey of 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol?
The InChIKey is SJHZCBDDOXGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10-4-5-12(15)11(8-10)9-14(2)7-3-6-13/h4-5,8,15H,3,6-7,9,13H2,1-2H3.
What are the key properties of 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol?
2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol has a molecular weight of 208.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 115318694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).