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

C14H17BrN2S — CID 79443219

IUPAC2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
SMILESCc1ncsc1CCC(CN)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2S/c1-10-14(18-9-17-10)6-5-12(8-16)11-3-2-4-13(15)7-11/h2-4,7,9,12H,5-6,8,16H2,1H3
InChIKeyBIFATALRTPNGOX-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.89
Rot. Bonds5

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

2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine (PubChem CID 79443219) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
PubChem CID79443219
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
SMILESCc1ncsc1CCC(CN)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2S/c1-10-14(18-9-17-10)6-5-12(8-16)11-3-2-4-13(15)7-11/h2-4,7,9,12H,5-6,8,16H2,1H3
InChIKeyBIFATALRTPNGOX-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 81381393
5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
CID 79423423
2-(3-chlorophenyl)-N-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 79442661
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
2-(2-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-ol
CID 79454525
2-(3-bromophenyl)-5-methoxypentan-1-amine
CID 79442544
2-(3-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanamine
CID 55019516
5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole
CID 79456011
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
CID 20546518
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547
1-(3-bromophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 63280012
2-(3-bromophenyl)-4-ethylhexan-1-amine
CID 82929806

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine (CID 79443219) is 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine is Cc1ncsc1CCC(CN)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine?
The InChIKey is BIFATALRTPNGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-10-14(18-9-17-10)6-5-12(8-16)11-3-2-4-13(15)7-11/h2-4,7,9,12H,5-6,8,16H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine?
2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine has a molecular weight of 325.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine is sourced from PubChem (CID 79443219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).