2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline

C16H21ClN2OS — CID 81146500

IUPAC2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCOCCNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C16H21ClN2OS/c1-19(11-14-5-8-21-12-14)16-4-3-13(9-15(16)17)10-18-6-7-20-2/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3
InChIKeyHATOKAMOBOFVGZ-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.77
Rot. Bonds8

About 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 81146500) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID81146500
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCOCCNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C16H21ClN2OS/c1-19(11-14-5-8-21-12-14)16-4-3-13(9-15(16)17)10-18-6-7-20-2/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3
InChIKeyHATOKAMOBOFVGZ-UHFFFAOYSA-N
XLogP3.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline (CID 81146500) is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline is COCCNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is HATOKAMOBOFVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-19(11-14-5-8-21-12-14)16-4-3-13(9-15(16)17)10-18-6-7-20-2/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline?
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 324.88 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 81146500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).