N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline

C17H16INS — CID 114909749

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3ccccc3s2)cc1I
InChIInChI=1S/C17H16INS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3
InChIKeyXHERITCCXVWRLC-UHFFFAOYSA-N
MW393.29 g/mol
LogP5.99
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline (PubChem CID 114909749) has the molecular formula C17H16INS and a molecular weight of 393.29 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
PubChem CID114909749
Molecular FormulaC17H16INS
Molecular Weight393.29 g/mol
Exact Mass393.00
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3ccccc3s2)cc1I
InChIInChI=1S/C17H16INS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3
InChIKeyXHERITCCXVWRLC-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 55.99
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-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
CID 43228564
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 114909599
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
CID 114909699
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 104982876
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
N-[1-(1-benzothiophen-2-yl)ethyl]-6-fluoropyridin-2-amine
CID 115617458

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline (CID 114909749) is N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline is Cc1ccc(NC(C)c2cc3ccccc3s2)cc1I.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline?
The InChIKey is XHERITCCXVWRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline has a molecular weight of 393.29 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 114909749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).