2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline

C17H14INS — CID 43773459

IUPAC2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESIc1ccccc1NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H14INS/c18-15-8-4-5-9-16(15)19-12-14-10-11-17(20-14)13-6-2-1-3-7-13/h1-11,19H,12H2
InChIKeyFEIZACSIKPJBTA-UHFFFAOYSA-N
MW391.28 g/mol
LogP5.63
Rot. Bonds4

About 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline

2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline (PubChem CID 43773459) has the molecular formula C17H14INS and a molecular weight of 391.28 g/mol. Its IUPAC name is 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline
PubChem CID43773459
Molecular FormulaC17H14INS
Molecular Weight391.28 g/mol
Exact Mass390.99
IUPAC Name2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESIc1ccccc1NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H14INS/c18-15-8-4-5-9-16(15)19-12-14-10-11-17(20-14)13-6-2-1-3-7-13/h1-11,19H,12H2
InChIKeyFEIZACSIKPJBTA-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.28
LogP ≤ 55.63
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 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline (CID 43773459) is 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline is Ic1ccccc1NCc1ccc(-c2ccccc2)s1.
What is the InChIKey of 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is FEIZACSIKPJBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INS/c18-15-8-4-5-9-16(15)19-12-14-10-11-17(20-14)13-6-2-1-3-7-13/h1-11,19H,12H2.
What are the key properties of 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline?
2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 391.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43773459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).