N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline

C16H14INS — CID 63440961

IUPACN-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1csc2ccccc12
InChIInChI=1S/C16H14INS/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyUFPBRVRVWAOBSG-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.43
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline

N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline (PubChem CID 63440961) has the molecular formula C16H14INS and a molecular weight of 379.27 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
PubChem CID63440961
Molecular FormulaC16H14INS
Molecular Weight379.27 g/mol
Exact Mass378.99
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1csc2ccccc12
InChIInChI=1S/C16H14INS/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyUFPBRVRVWAOBSG-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.43
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-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
4-iodo-2-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43227956
1-[2-(1-benzothiophen-3-ylmethylamino)phenyl]ethanol
CID 62698299
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline (CID 63440961) is N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline is Cc1cc(I)ccc1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline?
The InChIKey is UFPBRVRVWAOBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INS/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline?
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline has a molecular weight of 379.27 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline is sourced from PubChem (CID 63440961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).