4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline

C12H14BrN3S — CID 115297731

IUPAC4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
SMILESNc1ccc(Br)c(CNCCc2nccs2)c1
InChIInChI=1S/C12H14BrN3S/c13-11-2-1-10(14)7-9(11)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8,14H2
InChIKeyKMQRVZWITYONDC-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.82
Rot. Bonds5

About 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline

4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline (PubChem CID 115297731) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
PubChem CID115297731
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
SMILESNc1ccc(Br)c(CNCCc2nccs2)c1
InChIInChI=1S/C12H14BrN3S/c13-11-2-1-10(14)7-9(11)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8,14H2
InChIKeyKMQRVZWITYONDC-UHFFFAOYSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline (CID 115297731) is 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline is Nc1ccc(Br)c(CNCCc2nccs2)c1.
What is the InChIKey of 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline?
The InChIKey is KMQRVZWITYONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-11-2-1-10(14)7-9(11)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8,14H2.
What are the key properties of 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline?
4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline has a molecular weight of 312.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 115297731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).