N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

C13H15BrN2S — CID 66473626

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCc1cc(CNCCc2cscn2)ccc1Br
InChIInChI=1S/C13H15BrN2S/c1-10-6-11(2-3-13(10)14)7-15-5-4-12-8-17-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyPPSCQRQDCLXDOW-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.55
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 66473626) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID66473626
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCc1cc(CNCCc2cscn2)ccc1Br
InChIInChI=1S/C13H15BrN2S/c1-10-6-11(2-3-13(10)14)7-15-5-4-12-8-17-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyPPSCQRQDCLXDOW-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
4-bromo-3-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825079
1-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 60721482
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81498822
N-[(2,3-dimethylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63830404
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115526517
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 102835791
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829529
4-bromo-3-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 115770341

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 66473626) is N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is Cc1cc(CNCCc2cscn2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is PPSCQRQDCLXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-10-6-11(2-3-13(10)14)7-15-5-4-12-8-17-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 311.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 66473626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).