N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine

C17H23NO2S — CID 63775094

IUPACN-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OC)c1OCCc1cccs1
InChIInChI=1S/C17H23NO2S/c1-3-10-18-13-14-6-4-8-16(19-2)17(14)20-11-9-15-7-5-12-21-15/h4-8,12,18H,3,9-11,13H2,1-2H3
InChIKeyXUTJBXNOTQIGIU-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.88
Rot. Bonds9

About N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine

N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 63775094) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
PubChem CID63775094
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OC)c1OCCc1cccs1
InChIInChI=1S/C17H23NO2S/c1-3-10-18-13-14-6-4-8-16(19-2)17(14)20-11-9-15-7-5-12-21-15/h4-8,12,18H,3,9-11,13H2,1-2H3
InChIKeyXUTJBXNOTQIGIU-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.88
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-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
1-[2-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54849867
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804602
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
1-(3-methoxy-2-phenylmethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 3162096
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
1-(3-ethoxy-2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43221014
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65246924

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine (CID 63775094) is N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(OC)c1OCCc1cccs1.
What is the InChIKey of N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is XUTJBXNOTQIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-10-18-13-14-6-4-8-16(19-2)17(14)20-11-9-15-7-5-12-21-15/h4-8,12,18H,3,9-11,13H2,1-2H3.
What are the key properties of N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 305.44 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63775094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).