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

C16H13BrN2S — CID 60936311

IUPACN-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESBrc1cccc(CNc2cccc(-c3nccs3)c2)c1
InChIInChI=1S/C16H13BrN2S/c17-14-5-1-3-12(9-14)11-19-15-6-2-4-13(10-15)16-18-7-8-20-16/h1-10,19H,11H2
InChIKeyKRWYYEQCTIHLNI-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.18
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline (PubChem CID 60936311) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
PubChem CID60936311
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC NameN-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
SMILESBrc1cccc(CNc2cccc(-c3nccs3)c2)c1
InChIInChI=1S/C16H13BrN2S/c17-14-5-1-3-12(9-14)11-19-15-6-2-4-13(10-15)16-18-7-8-20-16/h1-10,19H,11H2
InChIKeyKRWYYEQCTIHLNI-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

4-(1,3-Thiazol-2-yl)aniline
CID 3474784
3-(1,3-Thiazol-2-yl)aniline
CID 11019390
2-(3-Bromophenyl)-1,3-thiazole
CID 53407338
(2E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-fluorophenyl)amino]prop-2-enenitrile
CID 1910583
Cambridge id 5621642
CID 1223314
(2Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(3-fluoro-4-methylphenyl)amino]prop-2-enenitrile
CID 1836799
4-Fluoro-3-(2-thiazolyl)benzenamine
CID 22473539
3-Fluoro-5-(1,3-thiazol-2-yl)aniline
CID 91664765
4-(5-bromo-1,3-thiazol-2-yl)-2-fluoro-N-methylaniline
CID 137411906
3-bromo-N-(4,4-difluorocyclohexyl)-5-(4-methyl-1,3-thiazol-2-yl)aniline
CID 141698847
2-(1,3-thiazol-2-yl)-1-N-[4-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 162378981
4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline
CID 167476729

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline (CID 60936311) is N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline is Brc1cccc(CNc2cccc(-c3nccs3)c2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is KRWYYEQCTIHLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-5-1-3-12(9-14)11-19-15-6-2-4-13(10-15)16-18-7-8-20-16/h1-10,19H,11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline?
N-[(3-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-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 60936311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).