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

C13H14Cl2N2S — CID 61332600

IUPACN-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14Cl2N2S/c1-2-5-16-12(13-17-6-7-18-13)9-3-4-10(14)11(15)8-9/h3-4,6-8,12,16H,2,5H2,1H3
InChIKeyXHIRZQXFLRMZLK-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.54
Rot. Bonds5

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

N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine (PubChem CID 61332600) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
PubChem CID61332600
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC NameN-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14Cl2N2S/c1-2-5-16-12(13-17-6-7-18-13)9-3-4-10(14)11(15)8-9/h3-4,6-8,12,16H,2,5H2,1H3
InChIKeyXHIRZQXFLRMZLK-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332586
N-[(3,4-dibromophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114077447
N-[(3-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332798
N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 83230059
N-[(2-methylquinolin-6-yl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 105379123
N-[(3-methoxyphenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332776
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 81155173
N-[(5-chloro-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114859186
N-[1,3-thiazol-2-yl(thiophen-2-yl)methyl]propan-1-amine
CID 61347143
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
2-methoxy-N-[(4-propoxyphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 62540693
(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 96563349

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine (CID 61332600) is N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Cl)c1)c1nccs1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine?
The InChIKey is XHIRZQXFLRMZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c1-2-5-16-12(13-17-6-7-18-13)9-3-4-10(14)11(15)8-9/h3-4,6-8,12,16H,2,5H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine?
N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine has a molecular weight of 301.24 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 61332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).