3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine

C12H21N3O — CID 115119373

IUPAC3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
SMILESCOc1cc(C)c(NCC(N)CN)cc1C
InChIInChI=1S/C12H21N3O/c1-8-5-12(16-3)9(2)4-11(8)15-7-10(14)6-13/h4-5,10,15H,6-7,13-14H2,1-3H3
InChIKeyNOYAUZVAFHSJNN-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.01
Rot. Bonds5

About 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine

3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine (PubChem CID 115119373) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
PubChem CID115119373
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
SMILESCOc1cc(C)c(NCC(N)CN)cc1C
InChIInChI=1S/C12H21N3O/c1-8-5-12(16-3)9(2)4-11(8)15-7-10(14)6-13/h4-5,10,15H,6-7,13-14H2,1-3H3
InChIKeyNOYAUZVAFHSJNN-UHFFFAOYSA-N
XLogP1.01
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
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

3-N-(2,4,5-trimethylphenyl)propane-1,2,3-triamine
CID 115119407
1-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
N'-(2,5-dimethoxy-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252336
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
N-(2-ethylbutyl)-4,5-dimethoxy-2-methylaniline
CID 43716743
2-ethyl-N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 115251203
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
N-[(4-aminocyclohexyl)methyl]-4-methoxy-2,5-dimethylaniline
CID 115213315
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
CID 115179087
3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
CID 115119386
2-N-(4,5-dimethoxy-2-methylphenyl)propane-1,2-diamine
CID 103388458

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine?
The IUPAC name of 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine (CID 115119373) is 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine.
What is the SMILES notation for 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine?
The canonical SMILES for 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine is COc1cc(C)c(NCC(N)CN)cc1C.
What is the InChIKey of 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine?
The InChIKey is NOYAUZVAFHSJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-8-5-12(16-3)9(2)4-11(8)15-7-10(14)6-13/h4-5,10,15H,6-7,13-14H2,1-3H3.
What are the key properties of 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine?
3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine has a molecular weight of 223.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine is sourced from PubChem (CID 115119373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).