N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C13H14Cl2N2S — CID 61280310

IUPACN-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H14Cl2N2S/c1-2-3-16-7-12-8-18-13(17-12)9-4-10(14)6-11(15)5-9/h4-6,8,16H,2-3,7H2,1H3
InChIKeyWXTKKOTVFMTMFL-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.62
Rot. Bonds5

About N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 61280310) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID61280310
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC NameN-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H14Cl2N2S/c1-2-3-16-7-12-8-18-13(17-12)9-4-10(14)6-11(15)5-9/h4-6,8,16H,2-3,7H2,1H3
InChIKeyWXTKKOTVFMTMFL-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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Related Compounds

3-[2-(3-chloro-5-methylphenyl)-1,3-thiazol-4-yl]-N-propylpropan-1-amine
CID 143488905
N-[[2-(2-methylquinolin-6-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 105379277
N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280692
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 54979038
N-[[2-(3-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280499
N-[[2-(5-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 62388775
N-[[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 81278164
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
N-[[2-(2-methylcyclopropyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 65420434
N-[[2-(3,5-dichlorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107918079
N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62484845

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 61280310) is N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is WXTKKOTVFMTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c1-2-3-16-7-12-8-18-13(17-12)9-4-10(14)6-11(15)5-9/h4-6,8,16H,2-3,7H2,1H3.
What are the key properties of N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(3,5-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-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61280310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).