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

C17H24N2OS — CID 82422878

IUPACN-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2cccc(CC)c2)s1
InChIInChI=1S/C17H24N2OS/c1-3-5-9-18-11-16-12-19-17(21-16)13-20-15-8-6-7-14(4-2)10-15/h6-8,10,12,18H,3-5,9,11,13H2,1-2H3
InChIKeyHBSZVOUZZWADIE-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.17
Rot. Bonds9

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

N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82422878) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82422878
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2cccc(CC)c2)s1
InChIInChI=1S/C17H24N2OS/c1-3-5-9-18-11-16-12-19-17(21-16)13-20-15-8-6-7-14(4-2)10-15/h6-8,10,12,18H,3-5,9,11,13H2,1-2H3
InChIKeyHBSZVOUZZWADIE-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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

N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422876
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423142
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82190975
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
5-[(3-ethylphenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79774113
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423186
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-pyridin-3-ylethanamine
CID 54883723
N-[[2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82514648

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82422878) is N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(COc2cccc(CC)c2)s1.
What is the InChIKey of N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is HBSZVOUZZWADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-5-9-18-11-16-12-19-17(21-16)13-20-15-8-6-7-14(4-2)10-15/h6-8,10,12,18H,3-5,9,11,13H2,1-2H3.
What are the key properties of N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 304.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82422878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).