N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine

C13H16ClNOS — CID 54893710

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C13H16ClNOS/c1-2-16-8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15H,2,7-9H2,1H3
InChIKeyBCBVMYDWBHFUCP-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.68
Rot. Bonds6

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine (PubChem CID 54893710) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
PubChem CID54893710
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C13H16ClNOS/c1-2-16-8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15H,2,7-9H2,1H3
InChIKeyBCBVMYDWBHFUCP-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080843
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600164
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62845017
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212225
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 60662713

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine (CID 54893710) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine is CCOCCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine?
The InChIKey is BCBVMYDWBHFUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-2-16-8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15H,2,7-9H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine has a molecular weight of 269.80 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine is sourced from PubChem (CID 54893710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).