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

C16H20Cl2N2S — CID 104841447

IUPACN-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C16H20Cl2N2S/c1-3-7-19-10-15-14(4-2)20-16(21-15)8-11-5-6-12(17)9-13(11)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyCRNBDXRJZLIIGA-UHFFFAOYSA-N
MW343.32 g/mol
LogP5.10
Rot. Bonds7

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

N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 104841447) has the molecular formula C16H20Cl2N2S and a molecular weight of 343.32 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID104841447
Molecular FormulaC16H20Cl2N2S
Molecular Weight343.32 g/mol
Exact Mass342.07
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C16H20Cl2N2S/c1-3-7-19-10-15-14(4-2)20-16(21-15)8-11-5-6-12(17)9-13(11)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyCRNBDXRJZLIIGA-UHFFFAOYSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.32
LogP ≤ 55.10
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

N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82428633
N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363967
N-[[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841272
[4-ethyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]methanol
CID 104841463
N-[[4-ethyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841471
N-[1-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 63447093
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
N-[[2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841219
N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841445
2-(2,4-dichlorophenyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 64539502
N-[[2-(cyclopentylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841548
N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363886

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 104841447) is N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(Cc2ccc(Cl)cc2Cl)nc1CC.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is CRNBDXRJZLIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2S/c1-3-7-19-10-15-14(4-2)20-16(21-15)8-11-5-6-12(17)9-13(11)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 343.32 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 104841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).