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

C16H22N2O2S — CID 82423142

IUPACN-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2cccc(OC)c2)s1
InChIInChI=1S/C16H22N2O2S/c1-3-4-8-17-10-15-11-18-16(21-15)12-20-14-7-5-6-13(9-14)19-2/h5-7,9,11,17H,3-4,8,10,12H2,1-2H3
InChIKeyIDRQPAQAYHMDRK-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.62
Rot. Bonds9

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

N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82423142) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82423142
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2cccc(OC)c2)s1
InChIInChI=1S/C16H22N2O2S/c1-3-4-8-17-10-15-11-18-16(21-15)12-20-14-7-5-6-13(9-14)19-2/h5-7,9,11,17H,3-4,8,10,12H2,1-2H3
InChIKeyIDRQPAQAYHMDRK-UHFFFAOYSA-N
XLogP3.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422878
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422876
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 95461249
N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82190975
2-[(3-methoxyphenoxy)methyl]-5-methyl-1,3-thiazole
CID 117188251
5-bromo-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole
CID 117188254
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422739
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-butyl-5-(3-methoxyphenoxy)pentan-1-amine
CID 2247389

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82423142) is N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(COc2cccc(OC)c2)s1.
What is the InChIKey of N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is IDRQPAQAYHMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-8-17-10-15-11-18-16(21-15)12-20-14-7-5-6-13(9-14)19-2/h5-7,9,11,17H,3-4,8,10,12H2,1-2H3.
What are the key properties of N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 306.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82423142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).