N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C13H14Cl2N2S — CID 61280692

IUPACN-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C13H14Cl2N2S/c1-2-6-16-7-9-8-18-13(17-9)10-4-3-5-11(14)12(10)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyBWQQJJPTWFCFMW-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.62
Rot. Bonds5

About N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 61280692) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID61280692
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC NameN-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C13H14Cl2N2S/c1-2-6-16-7-9-8-18-13(17-9)10-4-3-5-11(14)12(10)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyBWQQJJPTWFCFMW-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 61280692) is N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2cccc(Cl)c2Cl)n1.
What is the InChIKey of N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is BWQQJJPTWFCFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c1-2-6-16-7-9-8-18-13(17-9)10-4-3-5-11(14)12(10)15/h3-5,8,16H,2,6-7H2,1H3.
What are the key properties of N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 301.24 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61280692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).