2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine

C16H28N2O3 — CID 83934049

IUPAC2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H28N2O3/c1-5-12(8-11(9-17)10-18)13-6-7-14(19-2)16(21-4)15(13)20-3/h6-7,11-12H,5,8-10,17-18H2,1-4H3
InChIKeyBSBLJFZGUKXOKB-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.13
Rot. Bonds9

About 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine

2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine (PubChem CID 83934049) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
PubChem CID83934049
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H28N2O3/c1-5-12(8-11(9-17)10-18)13-6-7-14(19-2)16(21-4)15(13)20-3/h6-7,11-12H,5,8-10,17-18H2,1-4H3
InChIKeyBSBLJFZGUKXOKB-UHFFFAOYSA-N
XLogP2.13
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
CID 83921384
2-methoxy-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 66070513
2-(4-methoxy-2,3-dimethylphenyl)butan-1-amine
CID 82492421
2-(2-ethoxy-3,4-dimethoxyphenyl)propan-1-amine
CID 117351336
2-[2-(2-methoxy-6-methylphenyl)butyl]propane-1,3-diamine
CID 83923858
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
2-(aminomethyl)-3-methyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65185942
2-(aminomethyl)-4-(4-methoxy-2,5-dimethylphenyl)hexan-1-ol
CID 83927780
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
3-[2-amino-1-(2,3,4-trimethoxyphenyl)ethoxy]butan-2-ol
CID 103377252
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
3-(1H-indol-3-yl)-2-(2,3,4-trimethoxyphenyl)propan-1-amine
CID 83975126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine (CID 83934049) is 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine is CCC(CC(CN)CN)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine?
The InChIKey is BSBLJFZGUKXOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-12(8-11(9-17)10-18)13-6-7-14(19-2)16(21-4)15(13)20-3/h6-7,11-12H,5,8-10,17-18H2,1-4H3.
What are the key properties of 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine?
2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine has a molecular weight of 296.41 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83934049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).