N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine

C19H19BrN2OS — CID 53272874

IUPACN-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ncc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C19H19BrN2OS/c1-23-17-8-2-14(3-9-17)10-11-21-13-19-22-12-18(24-19)15-4-6-16(20)7-5-15/h2-9,12,21H,10-11,13H2,1H3
InChIKeyBKLBQLZQPYPROP-UHFFFAOYSA-N
MW403.35 g/mol
LogP4.91
Rot. Bonds7

About N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine

N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 53272874) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID53272874
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC NameN-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ncc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C19H19BrN2OS/c1-23-17-8-2-14(3-9-17)10-11-21-13-19-22-12-18(24-19)15-4-6-16(20)7-5-15/h2-9,12,21H,10-11,13H2,1H3
InChIKeyBKLBQLZQPYPROP-UHFFFAOYSA-N
XLogP4.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53271692
N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 53272208
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272372
1-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 46785062
2-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,1-dimethylhydrazine
CID 53272462
2-(4-chlorophenyl)-N-[[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272786
N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53271955
2-(4-fluorophenyl)-N-[[5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273035
2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271931
2-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272306
4-[2-[[2-(4-chlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272498
N-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-thiophen-2-ylmethanamine
CID 53272360

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine (CID 53272874) is N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2ncc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is BKLBQLZQPYPROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-23-17-8-2-14(3-9-17)10-11-21-13-19-22-12-18(24-19)15-4-6-16(20)7-5-15/h2-9,12,21H,10-11,13H2,1H3.
What are the key properties of N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine?
N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 403.35 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 53272874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).