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

C12H20N2O3 — CID 115196333

IUPAC1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
SMILESCOc1cc(OC)c(OC)cc1NCC(C)N
InChIInChI=1S/C12H20N2O3/c1-8(13)7-14-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,8,14H,7,13H2,1-4H3
InChIKeyBXYKAVYGULJILM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.47
Rot. Bonds6

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

1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine (PubChem CID 115196333) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
PubChem CID115196333
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
SMILESCOc1cc(OC)c(OC)cc1NCC(C)N
InChIInChI=1S/C12H20N2O3/c1-8(13)7-14-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,8,14H,7,13H2,1-4H3
InChIKeyBXYKAVYGULJILM-UHFFFAOYSA-N
XLogP1.47
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.47
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-(2,5-dimethoxy-3,4-dimethylphenyl)propane-1,2-diamine
CID 115196355
2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 115198315
1-N-(2,4,5-trimethoxyphenyl)pentane-1,4-diamine
CID 115203637
1-N-(5-tert-butyl-2-methoxyphenyl)propane-1,2-diamine
CID 115196249
1-N-(5-fluoro-2-methoxyphenyl)propane-1,2-diamine
CID 115196243
1-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
N'-(2,5-dimethoxy-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252336
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
3-(4-chloro-2,5-dimethoxyanilino)-2-methylpropanamide
CID 43312033
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
CID 113343821
N-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 115197735

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine (CID 115196333) is 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine is COc1cc(OC)c(OC)cc1NCC(C)N.
What is the InChIKey of 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine?
The InChIKey is BXYKAVYGULJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(13)7-14-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,8,14H,7,13H2,1-4H3.
What are the key properties of 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine?
1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine has a molecular weight of 240.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 115196333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).