N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine

C16H20ClNOS — CID 115853483

IUPACN-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2sccc2Cl)cc1
InChIInChI=1S/C16H20ClNOS/c1-3-10-19-13-7-5-12(6-8-13)15(18-4-2)16-14(17)9-11-20-16/h5-9,11,15,18H,3-4,10H2,1-2H3
InChIKeyLFCOILHUKYNSKO-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.89
Rot. Bonds7

About N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine (PubChem CID 115853483) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
PubChem CID115853483
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2sccc2Cl)cc1
InChIInChI=1S/C16H20ClNOS/c1-3-10-19-13-7-5-12(6-8-13)15(18-4-2)16-14(17)9-11-20-16/h5-9,11,15,18H,3-4,10H2,1-2H3
InChIKeyLFCOILHUKYNSKO-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorothiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 80528896
N-[(3-chlorothiophen-2-yl)-(3-propylphenyl)methyl]ethanamine
CID 105050526
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 80529029
N-[(3-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]ethanamine
CID 63798446
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
N-[furan-2-yl-(4-propoxyphenyl)methyl]ethanamine
CID 62796998
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(3-chlorothiophen-2-yl)-(1,3-thiazol-4-yl)methyl]ethanamine
CID 107360030
N-[(3-chlorothiophen-2-yl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 107361874
N-[(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 80529223
2-(4-chlorophenoxy)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 107361703
N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
CID 80528916

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine (CID 115853483) is N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine is CCCOc1ccc(C(NCC)c2sccc2Cl)cc1.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine?
The InChIKey is LFCOILHUKYNSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-3-10-19-13-7-5-12(6-8-13)15(18-4-2)16-14(17)9-11-20-16/h5-9,11,15,18H,3-4,10H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine has a molecular weight of 309.86 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115853483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).