3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine

C13H23N3O — CID 115119560

IUPAC3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(N(C)CC(N)CN)c(C)c1C
InChIInChI=1S/C13H23N3O/c1-9-10(2)13(17-4)6-5-12(9)16(3)8-11(15)7-14/h5-6,11H,7-8,14-15H2,1-4H3
InChIKeyHJVGFEGTHDUFHV-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.03
Rot. Bonds5

About 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine

3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119560) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine
PubChem CID115119560
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(N(C)CC(N)CN)c(C)c1C
InChIInChI=1S/C13H23N3O/c1-9-10(2)13(17-4)6-5-12(9)16(3)8-11(15)7-14/h5-6,11H,7-8,14-15H2,1-4H3
InChIKeyHJVGFEGTHDUFHV-UHFFFAOYSA-N
XLogP1.03
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methoxy-2,3-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196412
3-N-(2-methoxy-5-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119499
3-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119860
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542
3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119564
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115244001
methyl 2-(4-methoxy-N,2,3-trimethylanilino)acetate
CID 115232790
N-[(1-aminocyclopropyl)methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115256537
2-N-(2,4-dimethoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039909
3-N-methyl-3-N-(2,4,6-trimethoxyphenyl)propane-1,2,3-triamine
CID 115119574
2-amino-N-(4-methoxy-2,3-dimethylphenyl)-N-methylacetamide
CID 82494478
2-amino-3-(2-methoxy-N,5-dimethylanilino)propan-1-ol
CID 115120374

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine (CID 115119560) is 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine is COc1ccc(N(C)CC(N)CN)c(C)c1C.
What is the InChIKey of 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The InChIKey is HJVGFEGTHDUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-9-10(2)13(17-4)6-5-12(9)16(3)8-11(15)7-14/h5-6,11H,7-8,14-15H2,1-4H3.
What are the key properties of 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine?
3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine has a molecular weight of 237.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxy-2,3-dimethylphenyl)-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).