1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine

C16H21BrN2S — CID 114368430

IUPAC1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(Cc2cccc(Br)c2)nc1CC(C)C
InChIInChI=1S/C16H21BrN2S/c1-11(2)7-14-15(10-18-3)20-16(19-14)9-12-5-4-6-13(17)8-12/h4-6,8,11,18H,7,9-10H2,1-3H3
InChIKeyNZRGQVFYRVSUNM-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 114368430) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID114368430
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(Cc2cccc(Br)c2)nc1CC(C)C
InChIInChI=1S/C16H21BrN2S/c1-11(2)7-14-15(10-18-3)20-16(19-14)9-12-5-4-6-13(17)8-12/h4-6,8,11,18H,7,9-10H2,1-3H3
InChIKeyNZRGQVFYRVSUNM-UHFFFAOYSA-N
XLogP4.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(4-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368265
[2-[(3-bromophenyl)sulfanylmethyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362240
1-[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368371
1-[2-(2-bromo-6-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887813
1-[4-ethyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82429503
[2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazol-5-yl]methanamine
CID 114361104
4-(4-bromophenyl)-2-[(3-bromophenyl)methyl]-5-methyl-1,3-thiazole
CID 79832407
1-[2-(cyclohexylsulfanylmethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368209
5-[(3-bromophenyl)methyl]-3-chloro-1,2,4-thiadiazole
CID 102943987
1-[2-tert-butyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368318
1-[2-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366014
N-[[2-[(2-methylphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368742

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine (CID 114368430) is 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(Cc2cccc(Br)c2)nc1CC(C)C.
What is the InChIKey of 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is NZRGQVFYRVSUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-11(2)7-14-15(10-18-3)20-16(19-14)9-12-5-4-6-13(17)8-12/h4-6,8,11,18H,7,9-10H2,1-3H3.
What are the key properties of 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 353.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114368430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).