2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine

C16H21BrN2S — CID 79438116

IUPAC2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnc(C)s1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-10-14(9-16-11-19-12(2)20-16)13-4-6-15(17)7-5-13/h4-7,11,14,18H,3,8-10H2,1-2H3
InChIKeyIEWKAPHOAMNEQA-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.54
Rot. Bonds7

About 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine

2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine (PubChem CID 79438116) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
PubChem CID79438116
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnc(C)s1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-10-14(9-16-11-19-12(2)20-16)13-4-6-15(17)7-5-13/h4-7,11,14,18H,3,8-10H2,1-2H3
InChIKeyIEWKAPHOAMNEQA-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.54
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

2-methyl-N-[2-(4-methylphenyl)-3-(2-methyl-1,3-thiazol-5-yl)propyl]propan-1-amine
CID 79430702
N-(2-methoxyethyl)-2-(4-methylphenyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 79430683
2-(4-fluorophenyl)-N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 79433340
3-(5-bromothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436176
2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine
CID 79431636
2-(4-bromophenyl)-4-methyl-N-propylpentan-1-amine
CID 79438678
3-(4-bromophenyl)-2-phenyl-N-propylpropan-1-amine
CID 65429859
2-(4-methylphenyl)-N-propyl-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112644193
2-(4-bromophenyl)-3-ethoxy-N-propylpropan-1-amine
CID 103984791
5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole
CID 66042860
3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)-N-propylpropan-1-amine
CID 79436514
2-[(2-chlorophenyl)methyl]-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 63020323

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine (CID 79438116) is 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine is CCCNCC(Cc1cnc(C)s1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine?
The InChIKey is IEWKAPHOAMNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-3-8-18-10-14(9-16-11-19-12(2)20-16)13-4-6-15(17)7-5-13/h4-7,11,14,18H,3,8-10H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine?
2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine has a molecular weight of 353.33 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 79438116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).