N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine

C16H20ClNOS — CID 63500605

IUPACN-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine
SMILESCCNCc1cc(C)c(OCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C16H20ClNOS/c1-4-18-9-13-7-11(2)16(12(3)8-13)19-10-14-5-6-15(17)20-14/h5-8,18H,4,9-10H2,1-3H3
InChIKeyGPHHSWRDPLLMSM-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.71
Rot. Bonds6

About N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine

N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine (PubChem CID 63500605) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine
PubChem CID63500605
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine
SMILESCCNCc1cc(C)c(OCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C16H20ClNOS/c1-4-18-9-13-7-11(2)16(12(3)8-13)19-10-14-5-6-15(17)20-14/h5-8,18H,4,9-10H2,1-3H3
InChIKeyGPHHSWRDPLLMSM-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine (CID 63500605) is N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine is CCNCc1cc(C)c(OCc2ccc(Cl)s2)c(C)c1.
What is the InChIKey of N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine?
The InChIKey is GPHHSWRDPLLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-4-18-9-13-7-11(2)16(12(3)8-13)19-10-14-5-6-15(17)20-14/h5-8,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine?
N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine has a molecular weight of 309.86 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine is sourced from PubChem (CID 63500605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).