N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine

C17H24N2OS — CID 82516537

IUPACN-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1csc(CCOc2cccc(C)c2)n1
InChIInChI=1S/C17H24N2OS/c1-3-4-9-18-12-15-13-21-17(19-15)8-10-20-16-7-5-6-14(2)11-16/h5-7,11,13,18H,3-4,8-10,12H2,1-2H3
InChIKeyPHBMLRXYUBABBS-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.96
Rot. Bonds9

About N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine

N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine (PubChem CID 82516537) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine
PubChem CID82516537
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1csc(CCOc2cccc(C)c2)n1
InChIInChI=1S/C17H24N2OS/c1-3-4-9-18-12-15-13-21-17(19-15)8-10-20-16-7-5-6-14(2)11-16/h5-7,11,13,18H,3-4,8-10,12H2,1-2H3
InChIKeyPHBMLRXYUBABBS-UHFFFAOYSA-N
XLogP3.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.96
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

4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
1-[2-[2-(3-ethylphenoxy)ethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 82193897
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
N-[[2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 82516475
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-4-yl]methyl]-2-methoxyethanamine
CID 82516321
N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 24714844
[2-[2-(3-methoxyphenoxy)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82516227
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine (CID 82516537) is N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine is CCCCNCc1csc(CCOc2cccc(C)c2)n1.
What is the InChIKey of N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine?
The InChIKey is PHBMLRXYUBABBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-4-9-18-12-15-13-21-17(19-15)8-10-20-16-7-5-6-14(2)11-16/h5-7,11,13,18H,3-4,8-10,12H2,1-2H3.
What are the key properties of N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine?
N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine has a molecular weight of 304.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 82516537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).