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

C16H21BrN2S — CID 114364270

IUPACN-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCCc1nc(-c2cccc(Br)c2)sc1CNC(C)C
InChIInChI=1S/C16H21BrN2S/c1-4-6-14-15(10-18-11(2)3)20-16(19-14)12-7-5-8-13(17)9-12/h5,7-9,11,18H,4,6,10H2,1-3H3
InChIKeyGDUXPKXNKUTDLD-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.02
Rot. Bonds6

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

N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 114364270) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID114364270
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCCc1nc(-c2cccc(Br)c2)sc1CNC(C)C
InChIInChI=1S/C16H21BrN2S/c1-4-6-14-15(10-18-11(2)3)20-16(19-14)12-7-5-8-13(17)9-12/h5,7-9,11,18H,4,6,10H2,1-3H3
InChIKeyGDUXPKXNKUTDLD-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114366575
N-[[2-(5-bromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364132
N-[[2-(4-bromothiophen-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364174
N-[[2-(2-bromo-5-fluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 107924104
N-[[2-(1-methylpyrazol-4-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364134
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306
N-[[2-(3-ethyl-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364114
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
N-[[2-(3-bromo-5-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841562
3-[4-propyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 107921876
N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114363499
N-[[2-(3-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114364557

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 114364270) is N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine is CCCc1nc(-c2cccc(Br)c2)sc1CNC(C)C.
What is the InChIKey of N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is GDUXPKXNKUTDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-4-6-14-15(10-18-11(2)3)20-16(19-14)12-7-5-8-13(17)9-12/h5,7-9,11,18H,4,6,10H2,1-3H3.
What are the key properties of N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 353.33 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 114364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).