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

C14H17BrN2OS — CID 60671972

IUPACN-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C14H17BrN2OS/c1-3-6-16-8-11-9-19-14(17-11)12-7-10(15)4-5-13(12)18-2/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyNEQJQVPIIGYDEU-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.08
Rot. Bonds6

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

N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 60671972) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID60671972
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC NameN-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C14H17BrN2OS/c1-3-6-16-8-11-9-19-14(17-11)12-7-10(15)4-5-13(12)18-2/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyNEQJQVPIIGYDEU-UHFFFAOYSA-N
XLogP4.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61282726
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
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-cyclopropyl-1-phenylmethanamine
CID 112806604
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
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
1-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylpiperidin-3-amine
CID 119918222

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 60671972) is N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2cc(Br)ccc2OC)n1.
What is the InChIKey of N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is NEQJQVPIIGYDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-3-6-16-8-11-9-19-14(17-11)12-7-10(15)4-5-13(12)18-2/h4-5,7,9,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 341.27 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 60671972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).