N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20INS — CID 106899394

IUPACN-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1ccc(CNC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C17H20INS/c1-2-12-6-8-13(9-7-12)11-19-15-4-3-5-16-14(15)10-17(18)20-16/h6-10,15,19H,2-5,11H2,1H3
InChIKeyHGTDQSJTLJPWMN-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.08
Rot. Bonds4

About N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106899394) has the molecular formula C17H20INS and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106899394
Molecular FormulaC17H20INS
Molecular Weight397.33 g/mol
Exact Mass397.04
IUPAC NameN-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1ccc(CNC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C17H20INS/c1-2-12-6-8-13(9-7-12)11-19-15-4-3-5-16-14(15)10-17(18)20-16/h6-10,15,19H,2-5,11H2,1H3
InChIKeyHGTDQSJTLJPWMN-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106899394) is N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCc1ccc(CNC2CCCc3sc(I)cc32)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HGTDQSJTLJPWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INS/c1-2-12-6-8-13(9-7-12)11-19-15-4-3-5-16-14(15)10-17(18)20-16/h6-10,15,19H,2-5,11H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 397.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106899394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).