2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline

C13H14ClNS — CID 104668338

IUPAC2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline
SMILESCc1cc(-c2cc(Cl)c(N)cc2C)c(C)s1
InChIInChI=1S/C13H14ClNS/c1-7-4-13(15)12(14)6-10(7)11-5-8(2)16-9(11)3/h4-6H,15H2,1-3H3
InChIKeyFHRUXGOAKRJDSZ-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.58
Rot. Bonds1

About 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline

2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline (PubChem CID 104668338) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline.

Molecular Properties

Compound Name2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline
PubChem CID104668338
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline
SMILESCc1cc(-c2cc(Cl)c(N)cc2C)c(C)s1
InChIInChI=1S/C13H14ClNS/c1-7-4-13(15)12(14)6-10(7)11-5-8(2)16-9(11)3/h4-6H,15H2,1-3H3
InChIKeyFHRUXGOAKRJDSZ-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline?
The IUPAC name of 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline (CID 104668338) is 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline.
What is the SMILES notation for 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline?
The canonical SMILES for 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline is Cc1cc(-c2cc(Cl)c(N)cc2C)c(C)s1.
What is the InChIKey of 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline?
The InChIKey is FHRUXGOAKRJDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-7-4-13(15)12(14)6-10(7)11-5-8(2)16-9(11)3/h4-6H,15H2,1-3H3.
What are the key properties of 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline?
2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline has a molecular weight of 251.78 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-dimethylthiophen-3-yl)-5-methylaniline is sourced from PubChem (CID 104668338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).