2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine

C15H17ClINS — CID 106867253

IUPAC2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)c1csc(I)c1
InChIInChI=1S/C15H17ClINS/c1-3-18-14(12-8-15(17)19-9-12)7-11-5-4-10(2)6-13(11)16/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyBWAVJGIRCULEIZ-UHFFFAOYSA-N
MW405.73 g/mol
LogP5.21
Rot. Bonds5

About 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine

2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine (PubChem CID 106867253) has the molecular formula C15H17ClINS and a molecular weight of 405.73 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
PubChem CID106867253
Molecular FormulaC15H17ClINS
Molecular Weight405.73 g/mol
Exact Mass404.98
IUPAC Name2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)c1csc(I)c1
InChIInChI=1S/C15H17ClINS/c1-3-18-14(12-8-15(17)19-9-12)7-11-5-4-10(2)6-13(11)16/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyBWAVJGIRCULEIZ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 106867801
2-(2,5-dichlorophenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 115863174
1-(4-bromophenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867838
N-ethyl-1-(5-iodothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 79693155
2-(2-chloro-4-methylphenyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
CID 106867810
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(1,3-thiazol-5-yl)ethanamine
CID 106868592
N-ethyl-2-(2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 79693438
2-(3-chlorophenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 79693343
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 106867922
N-ethyl-2-(4-ethylphenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 115803429
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[2-(2-chloro-5-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102622498

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine (CID 106867253) is 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine is CCNC(Cc1ccc(C)cc1Cl)c1csc(I)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The InChIKey is BWAVJGIRCULEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClINS/c1-3-18-14(12-8-15(17)19-9-12)7-11-5-4-10(2)6-13(11)16/h4-6,8-9,14,18H,3,7H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine has a molecular weight of 405.73 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine is sourced from PubChem (CID 106867253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).