N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C14H15ClINS — CID 107561865

IUPACN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H15ClINS/c1-3-17-14(11-7-13(16)18-8-11)10-5-4-9(2)12(15)6-10/h4-8,14,17H,3H2,1-2H3
InChIKeyHCTZUBHRFZUHEZ-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.01
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 107561865) has the molecular formula C14H15ClINS and a molecular weight of 391.71 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID107561865
Molecular FormulaC14H15ClINS
Molecular Weight391.71 g/mol
Exact Mass390.97
IUPAC NameN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H15ClINS/c1-3-17-14(11-7-13(16)18-8-11)10-5-4-9(2)12(15)6-10/h4-8,14,17H,3H2,1-2H3
InChIKeyHCTZUBHRFZUHEZ-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.01
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

N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(3-chloro-4-methylphenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 107562052
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
CID 79691325
N-[(3-chloro-4-methylphenyl)-(4-propylphenyl)methyl]ethanamine
CID 63508480
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105044981
N-[(3-chloro-4-methylphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 107562129

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 107561865) is N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is HCTZUBHRFZUHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClINS/c1-3-17-14(11-7-13(16)18-8-11)10-5-4-9(2)12(15)6-10/h4-8,14,17H,3H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 391.71 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107561865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).