N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine

C17H17IN2S — CID 43768180

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1ccc(I)cc1
InChIInChI=1S/C17H17IN2S/c1-12(13-6-8-14(18)9-7-13)19-11-10-17-20-15-4-2-3-5-16(15)21-17/h2-9,12,19H,10-11H2,1H3
InChIKeyOHFIXWUBBXUJBS-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.79
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine (PubChem CID 43768180) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
PubChem CID43768180
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1ccc(I)cc1
InChIInChI=1S/C17H17IN2S/c1-12(13-6-8-14(18)9-7-13)19-11-10-17-20-15-4-2-3-5-16(15)21-17/h2-9,12,19H,10-11H2,1H3
InChIKeyOHFIXWUBBXUJBS-UHFFFAOYSA-N
XLogP4.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
CID 43094200
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
CID 47010985
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine (CID 43768180) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine is CC(NCCc1nc2ccccc2s1)c1ccc(I)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine?
The InChIKey is OHFIXWUBBXUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2S/c1-12(13-6-8-14(18)9-7-13)19-11-10-17-20-15-4-2-3-5-16(15)21-17/h2-9,12,19H,10-11H2,1H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine has a molecular weight of 408.31 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine is sourced from PubChem (CID 43768180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).