N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C16H22N2O2S — CID 4826071

IUPACN-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C16H22N2O2S/c1-4-8-17-10-13-11-21-16(18-13)12-6-7-14(20-5-2)15(9-12)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3
InChIKeyBFMVHWLDFFMUPH-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.72
Rot. Bonds8

About N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 4826071) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID4826071
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C16H22N2O2S/c1-4-8-17-10-13-11-21-16(18-13)12-6-7-14(20-5-2)15(9-12)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3
InChIKeyBFMVHWLDFFMUPH-UHFFFAOYSA-N
XLogP3.72
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.72
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-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 17478782
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280310
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
N'-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 55454356
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646
N-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066159
4-ethoxy-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 86915402

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 4826071) is N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2ccc(OCC)c(OC)c2)n1.
What is the InChIKey of N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is BFMVHWLDFFMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-8-17-10-13-11-21-16(18-13)12-6-7-14(20-5-2)15(9-12)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 306.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 4826071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).