4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline

C12H12ClNS — CID 6492096

IUPAC4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3
InChIKeyVDCSLJOVXPAQPB-UHFFFAOYSA-N
MW237.76 g/mol
LogP4.32
Rot. Bonds3

About 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline

4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 6492096) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID6492096
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC Name4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3
InChIKeyVDCSLJOVXPAQPB-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 6492096) is 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is VDCSLJOVXPAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3.
What are the key properties of 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 237.76 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 6492096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).