2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine

C17H29ClN2O2 — CID 83943408

IUPAC2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
SMILESCCOc1cc(OCC)c(C(CC)CC(CN)CN)cc1Cl
InChIInChI=1S/C17H29ClN2O2/c1-4-13(7-12(10-19)11-20)14-8-15(18)17(22-6-3)9-16(14)21-5-2/h8-9,12-13H,4-7,10-11,19-20H2,1-3H3
InChIKeyWKQUKRBOPFZZMX-UHFFFAOYSA-N
MW328.88 g/mol
LogP3.55
Rot. Bonds10

About 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine

2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine (PubChem CID 83943408) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
PubChem CID83943408
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
SMILESCCOc1cc(OCC)c(C(CC)CC(CN)CN)cc1Cl
InChIInChI=1S/C17H29ClN2O2/c1-4-13(7-12(10-19)11-20)14-8-15(18)17(22-6-3)9-16(14)21-5-2/h8-9,12-13H,4-7,10-11,19-20H2,1-3H3
InChIKeyWKQUKRBOPFZZMX-UHFFFAOYSA-N
XLogP3.55
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(5-chloro-2,4-diethoxyphenyl)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-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
CID 83937594
2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
CID 83931457
2-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83943406
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
2-(aminomethyl)-4-(5-chloro-2-methoxy-4-methylphenyl)hexan-1-ol
CID 83937477
2-[2-(2-chlorophenyl)butyl]propane-1,3-diamine
CID 83924194
2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
CID 83942792
4-[2-(5-chloro-2,4-diethoxyphenyl)butyl]-2H-triazole
CID 112719681
2-(aminomethyl)-4-(2-ethoxy-5-ethylphenyl)hexan-1-ol
CID 83942544
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
1-amino-4-(5-chloro-2-ethoxyphenyl)hexan-2-ol
CID 83933326
4-(5-chloro-2,4-diethoxyphenyl)pentane-1,2-diol
CID 83943493

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine (CID 83943408) is 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine is CCOc1cc(OCC)c(C(CC)CC(CN)CN)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine?
The InChIKey is WKQUKRBOPFZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O2/c1-4-13(7-12(10-19)11-20)14-8-15(18)17(22-6-3)9-16(14)21-5-2/h8-9,12-13H,4-7,10-11,19-20H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine?
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine has a molecular weight of 328.88 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83943408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).