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

C16H20ClNOS — CID 115953152

IUPACN-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OCCc1cccs1
InChIInChI=1S/C16H20ClNOS/c1-2-9-18-12-13-5-3-7-15(17)16(13)19-10-8-14-6-4-11-20-14/h3-7,11,18H,2,8-10,12H2,1H3
InChIKeyRIRJSCWBTBADEE-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.52
Rot. Bonds8

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

N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 115953152) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
PubChem CID115953152
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Cl)c1OCCc1cccs1
InChIInChI=1S/C16H20ClNOS/c1-2-9-18-12-13-5-3-7-15(17)16(13)19-10-8-14-6-4-11-20-14/h3-7,11,18H,2,8-10,12H2,1H3
InChIKeyRIRJSCWBTBADEE-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 63775094
N-[[3-chloro-2-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609295
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999936
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate
CID 143603679
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 29225207
N-[[3-chloro-2-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 115952890
N-[(2,6-dichlorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 15887858

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine (CID 115953152) is N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Cl)c1OCCc1cccs1.
What is the InChIKey of N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is RIRJSCWBTBADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-2-9-18-12-13-5-3-7-15(17)16(13)19-10-8-14-6-4-11-20-14/h3-7,11,18H,2,8-10,12H2,1H3.
What are the key properties of N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 309.86 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115953152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).