1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine

C13H22N2O — CID 116909246

IUPAC1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
SMILESCCOc1ccc(C(NC)N(C)C)cc1C
InChIInChI=1S/C13H22N2O/c1-6-16-12-8-7-11(9-10(12)2)13(14-3)15(4)5/h7-9,13-14H,6H2,1-5H3
InChIKeySDDVEKQWFPXGFE-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.17
Rot. Bonds5

About 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine

1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine (PubChem CID 116909246) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
PubChem CID116909246
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
SMILESCCOc1ccc(C(NC)N(C)C)cc1C
InChIInChI=1S/C13H22N2O/c1-6-16-12-8-7-11(9-10(12)2)13(14-3)15(4)5/h7-9,13-14H,6H2,1-5H3
InChIKeySDDVEKQWFPXGFE-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-3-methylphenyl)-N,N'-dimethylmethanediamine
CID 116954340
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-(4-ethoxy-3-methylphenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905584
1-(dimethylamino)-1-(4-ethoxy-3-methylphenyl)-2-methylpropan-2-ol
CID 116911342
2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
CID 116955008
1-(4-ethoxy-3-methylphenyl)-2-methoxy-N-methylethanamine
CID 112517931
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083
3-amino-1-(dimethylamino)-1-(4-ethoxy-3-methylphenyl)propan-2-ol
CID 116911710
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
3-[dimethylamino-(4-ethoxy-3-methylphenyl)methyl]cyclobutan-1-amine
CID 116907306
1-(azetidin-3-yl)-1-(4-ethoxy-3-methylphenyl)-N-methylmethanamine
CID 116950761

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine (CID 116909246) is 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine is CCOc1ccc(C(NC)N(C)C)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine?
The InChIKey is SDDVEKQWFPXGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-16-12-8-7-11(9-10(12)2)13(14-3)15(4)5/h7-9,13-14H,6H2,1-5H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine?
1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine has a molecular weight of 222.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine is sourced from PubChem (CID 116909246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).