N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine

C14H16ClNS — CID 114076799

IUPACN-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2sccc2C)c(Cl)c1
InChIInChI=1S/C14H16ClNS/c1-3-16-9-11-4-5-12(13(15)8-11)14-10(2)6-7-17-14/h4-8,16H,3,9H2,1-2H3
InChIKeyUQFCMCWFMJEYGM-UHFFFAOYSA-N
MW265.81 g/mol
LogP4.49
Rot. Bonds4

About N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine

N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine (PubChem CID 114076799) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine
PubChem CID114076799
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC NameN-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2sccc2C)c(Cl)c1
InChIInChI=1S/C14H16ClNS/c1-3-16-9-11-4-5-12(13(15)8-11)14-10(2)6-7-17-14/h4-8,16H,3,9H2,1-2H3
InChIKeyUQFCMCWFMJEYGM-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine (CID 114076799) is N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine is CCNCc1ccc(-c2sccc2C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine?
The InChIKey is UQFCMCWFMJEYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNS/c1-3-16-9-11-4-5-12(13(15)8-11)14-10(2)6-7-17-14/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine has a molecular weight of 265.81 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-methylthiophen-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114076799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).