3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline

C15H18ClNOS — CID 43103753

IUPAC3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2cc(C)sc2C)cc1Cl
InChIInChI=1S/C15H18ClNOS/c1-9-7-13(11(3)19-9)10(2)17-12-5-6-15(18-4)14(16)8-12/h5-8,10,17H,1-4H3
InChIKeyNZQUKJNFLYPMMP-UHFFFAOYSA-N
MW295.84 g/mol
LogP5.20
Rot. Bonds4

About 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline

3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline (PubChem CID 43103753) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
PubChem CID43103753
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2cc(C)sc2C)cc1Cl
InChIInChI=1S/C15H18ClNOS/c1-9-7-13(11(3)19-9)10(2)17-12-5-6-15(18-4)14(16)8-12/h5-8,10,17H,1-4H3
InChIKeyNZQUKJNFLYPMMP-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methoxyphenol
CID 43743593
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
4-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-fluoroaniline
CID 43721303
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
3,5-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43101504
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
CID 82962595
2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25493096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline (CID 43103753) is 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline is COc1ccc(NC(C)c2cc(C)sc2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline?
The InChIKey is NZQUKJNFLYPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-9-7-13(11(3)19-9)10(2)17-12-5-6-15(18-4)14(16)8-12/h5-8,10,17H,1-4H3.
What are the key properties of 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline?
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline has a molecular weight of 295.84 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 43103753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).