N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline

C16H13BrN2S — CID 60936182

IUPACN-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESBrc1ccc(CNc2cccc(-c3nccs3)c2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-6-4-12(5-7-14)11-19-15-3-1-2-13(10-15)16-18-8-9-20-16/h1-10,19H,11H2
InChIKeyXDBYBZXOXOLRBM-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.18
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline (PubChem CID 60936182) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
PubChem CID60936182
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC NameN-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESBrc1ccc(CNc2cccc(-c3nccs3)c2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-6-4-12(5-7-14)11-19-15-3-1-2-13(10-15)16-18-8-9-20-16/h1-10,19H,11H2
InChIKeyXDBYBZXOXOLRBM-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 60936311
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 103944201
ethane;N-methyl-3-(1,3-thiazol-2-yl)aniline
CID 143181511
N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
CID 146141043
1-benzyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 60545932
N-[(3-bromothiophen-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115380154
N-(3-ethylsulfanylpropyl)-3-(1,3-thiazol-2-yl)aniline
CID 113373272
N-[(4-methylsulfanylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 60694138
N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline
CID 55193873
2-[[4-(1,3-thiazol-2-yl)anilino]methyl]phenol
CID 60927719
N-cyclopentyl-3-(1,3-thiazol-2-yl)aniline
CID 54864565
N-[(3,5-dimethylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 60694542

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline (CID 60936182) is N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline is Brc1ccc(CNc2cccc(-c3nccs3)c2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is XDBYBZXOXOLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-6-4-12(5-7-14)11-19-15-3-1-2-13(10-15)16-18-8-9-20-16/h1-10,19H,11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 345.27 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 60936182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).