4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide

C18H22Cl2N2O3S — CID 160916678

IUPAC4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide
SMILESCNc1ccc(OCCNCCCc2ccc(Cl)c(Cl)c2)cc1.O=S=O
InChIInChI=1S/C18H22Cl2N2O.O2S/c1-21-15-5-7-16(8-6-15)23-12-11-22-10-2-3-14-4-9-17(19)18(20)13-14;1-3-2/h4-9,13,21-22H,2-3,10-12H2,1H3;
InChIKeySRMKOHWVMXTKHO-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.97
Rot. Bonds9

About 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide

4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide (PubChem CID 160916678) has the molecular formula C18H22Cl2N2O3S and a molecular weight of 417.36 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide.

Molecular Properties

Compound Name4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide
PubChem CID160916678
Molecular FormulaC18H22Cl2N2O3S
Molecular Weight417.36 g/mol
Exact Mass416.07
IUPAC Name4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide
SMILESCNc1ccc(OCCNCCCc2ccc(Cl)c(Cl)c2)cc1.O=S=O
InChIInChI=1S/C18H22Cl2N2O.O2S/c1-21-15-5-7-16(8-6-15)23-12-11-22-10-2-3-14-4-9-17(19)18(20)13-14;1-3-2/h4-9,13,21-22H,2-3,10-12H2,1H3;
InChIKeySRMKOHWVMXTKHO-UHFFFAOYSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide 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

N-[3-(3,4-dichlorophenyl)propyl]-3-[4-(methylamino)phenyl]propanamide;sulfur dioxide
CID 123145328
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619
6-(3,4-dichlorophenyl)-N-methylhexan-1-amine
CID 65308866
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 67877433
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide?
The IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide (CID 160916678) is 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide.
What is the SMILES notation for 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide?
The canonical SMILES for 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide is CNc1ccc(OCCNCCCc2ccc(Cl)c(Cl)c2)cc1.O=S=O.
What is the InChIKey of 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide?
The InChIKey is SRMKOHWVMXTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O.O2S/c1-21-15-5-7-16(8-6-15)23-12-11-22-10-2-3-14-4-9-17(19)18(20)13-14;1-3-2/h4-9,13,21-22H,2-3,10-12H2,1H3;.
What are the key properties of 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide?
4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide has a molecular weight of 417.36 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dichlorophenyl)propylamino]ethoxy]-N-methylaniline;sulfur dioxide is sourced from PubChem (CID 160916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).