N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline

C12H12ClNS — CID 79420207

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)cs1
InChIInChI=1S/C12H12ClNS/c1-9-4-2-3-5-12(9)14-7-11-6-10(13)8-15-11/h2-6,8,14H,7H2,1H3
InChIKeyDZCCEJGMHKXULM-UHFFFAOYSA-N
MW237.76 g/mol
LogP4.32
Rot. Bonds3

About N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline

N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline (PubChem CID 79420207) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline
PubChem CID79420207
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)cs1
InChIInChI=1S/C12H12ClNS/c1-9-4-2-3-5-12(9)14-7-11-6-10(13)8-15-11/h2-6,8,14H,7H2,1H3
InChIKeyDZCCEJGMHKXULM-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 N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline (CID 79420207) is N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline is Cc1ccccc1NCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline?
The InChIKey is DZCCEJGMHKXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c1-9-4-2-3-5-12(9)14-7-11-6-10(13)8-15-11/h2-6,8,14H,7H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline?
N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline 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 N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline is sourced from PubChem (CID 79420207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).