N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C15H20N2S — CID 82422567

IUPACN-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(-c2cccc(C)c2)s1
InChIInChI=1S/C15H20N2S/c1-3-4-8-16-10-14-11-17-15(18-14)13-7-5-6-12(2)9-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeyROAWLOPBWGRBDT-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.01
Rot. Bonds6

About N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82422567) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82422567
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC NameN-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(-c2cccc(C)c2)s1
InChIInChI=1S/C15H20N2S/c1-3-4-8-16-10-14-11-17-15(18-14)13-7-5-6-12(2)9-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeyROAWLOPBWGRBDT-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091749
N-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 61280364
3-[(2-phenyl-1,3-thiazol-5-yl)methylamino]propan-1-ol
CID 110879669
2-methoxy-N-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82424209
N-[[2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82514648
N-methyl-N-(3-methylphenyl)-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62752533
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65096062
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756408
3-[5-(methylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 61282920

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82422567) is N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is ROAWLOPBWGRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-3-4-8-16-10-14-11-17-15(18-14)13-7-5-6-12(2)9-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3.
What are the key properties of N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 260.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82422567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).