2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol

C17H30N2O — CID 102999108

IUPAC2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
SMILESCCN(CC)CCCN(CC)Cc1cccc(C)c1O
InChIInChI=1S/C17H30N2O/c1-5-18(6-2)12-9-13-19(7-3)14-16-11-8-10-15(4)17(16)20/h8,10-11,20H,5-7,9,12-14H2,1-4H3
InChIKeyJBRWGOHFHGBDCE-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.25
Rot. Bonds9

About 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol

2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol (PubChem CID 102999108) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
PubChem CID102999108
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
SMILESCCN(CC)CCCN(CC)Cc1cccc(C)c1O
InChIInChI=1S/C17H30N2O/c1-5-18(6-2)12-9-13-19(7-3)14-16-11-8-10-15(4)17(16)20/h8,10-11,20H,5-7,9,12-14H2,1-4H3
InChIKeyJBRWGOHFHGBDCE-UHFFFAOYSA-N
XLogP3.25
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.25
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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Related Compounds

2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106
2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
CID 17382576
2-[(2-hydroxy-3-methylphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 112553556
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2,6-dimethylphenol
CID 102999125
2-[[ethyl(propyl)amino]methyl]-6-fluorophenol
CID 112616084
N'-ethyl-N'-[(2-methylphenyl)methyl]pentane-1,5-diamine
CID 54965709
3-(2,6-dimethylphenyl)-N,N-diethylpropan-1-amine
CID 3024726
N-[(2,3-dimethylphenyl)methyl]-N-ethylethanamine
CID 12587583
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol?
The IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol (CID 102999108) is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol is CCN(CC)CCCN(CC)Cc1cccc(C)c1O.
What is the InChIKey of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol?
The InChIKey is JBRWGOHFHGBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-18(6-2)12-9-13-19(7-3)14-16-11-8-10-15(4)17(16)20/h8,10-11,20H,5-7,9,12-14H2,1-4H3.
What are the key properties of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol?
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol has a molecular weight of 278.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol is sourced from PubChem (CID 102999108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).