2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline

C11H11BrN2OS — CID 115877205

IUPAC2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCOc1ccc(NCc2cscn2)c(Br)c1
InChIInChI=1S/C11H11BrN2OS/c1-15-9-2-3-11(10(12)4-9)13-5-8-6-16-7-14-8/h2-4,6-7,13H,5H2,1H3
InChIKeyHHXARNLLEMETQD-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline

2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 115877205) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID115877205
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCOc1ccc(NCc2cscn2)c(Br)c1
InChIInChI=1S/C11H11BrN2OS/c1-15-9-2-3-11(10(12)4-9)13-5-8-6-16-7-14-8/h2-4,6-7,13H,5H2,1H3
InChIKeyHHXARNLLEMETQD-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685427
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
5-tert-butyl-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687872
2,5-diethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696576
2,4-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60683495
2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 84595025
2-bromo-N-ethyl-4-methoxyaniline
CID 130675906
1-(4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine;hydrochloride
CID 47013530
5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80735351
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline (CID 115877205) is 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline is COc1ccc(NCc2cscn2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is HHXARNLLEMETQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-15-9-2-3-11(10(12)4-9)13-5-8-6-16-7-14-8/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 299.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 115877205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).