2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine

C13H22N2O3 — CID 115198315

IUPAC2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
SMILESCOc1cc(OC)c(OC)cc1NCC(C)CN
InChIInChI=1S/C13H22N2O3/c1-9(7-14)8-15-10-5-12(17-3)13(18-4)6-11(10)16-2/h5-6,9,15H,7-8,14H2,1-4H3
InChIKeyGUWNNMIZJSKIMT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.72
Rot. Bonds7

About 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine

2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine (PubChem CID 115198315) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
PubChem CID115198315
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
SMILESCOc1cc(OC)c(OC)cc1NCC(C)CN
InChIInChI=1S/C13H22N2O3/c1-9(7-14)8-15-10-5-12(17-3)13(18-4)6-11(10)16-2/h5-6,9,15H,7-8,14H2,1-4H3
InChIKeyGUWNNMIZJSKIMT-UHFFFAOYSA-N
XLogP1.72
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
CID 115196333
N'-(5-ethyl-2-methoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198252
N'-(2,5-dimethoxy-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252336
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
CID 113343821
5-chloro-2,4-dimethoxy-N-(2-methylpentyl)aniline
CID 43095051
1-N-(2,4,5-trimethoxyphenyl)pentane-1,4-diamine
CID 115203637
N-(2,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987377
1-N-(2,5-dimethoxy-3,4-dimethylphenyl)propane-1,2-diamine
CID 115196355
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
3-(4-chloro-2-methoxy-5-methylanilino)-2-methylpropan-1-ol
CID 115871898
N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine?
The IUPAC name of 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine (CID 115198315) is 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine?
The canonical SMILES for 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine is COc1cc(OC)c(OC)cc1NCC(C)CN.
What is the InChIKey of 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine?
The InChIKey is GUWNNMIZJSKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(7-14)8-15-10-5-12(17-3)13(18-4)6-11(10)16-2/h5-6,9,15H,7-8,14H2,1-4H3.
What are the key properties of 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine?
2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine has a molecular weight of 254.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 115198315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).