3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine

C15H12ClNOS — CID 117181514

IUPAC3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
SMILESNc1cccc2c(COc3ccccc3Cl)csc12
InChIInChI=1S/C15H12ClNOS/c16-12-5-1-2-7-14(12)18-8-10-9-19-15-11(10)4-3-6-13(15)17/h1-7,9H,8,17H2
InChIKeyQYUVKZRSYVCVGI-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.72
Rot. Bonds3

About 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine

3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine (PubChem CID 117181514) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
PubChem CID117181514
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
SMILESNc1cccc2c(COc3ccccc3Cl)csc12
InChIInChI=1S/C15H12ClNOS/c16-12-5-1-2-7-14(12)18-8-10-9-19-15-11(10)4-3-6-13(15)17/h1-7,9H,8,17H2
InChIKeyQYUVKZRSYVCVGI-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181553
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170889
2-[(7-fluoro-1-benzothiophen-3-yl)methoxy]phenol
CID 117181525
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
CID 134094943
(7-chloro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155978335
4-[(2-chlorophenoxy)methyl]quinoline
CID 79241295
5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
CID 117181633
4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
CID 55230322
3-[(2-chlorophenoxy)methyl]-1H-indol-7-ol
CID 117181875

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine (CID 117181514) is 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine is Nc1cccc2c(COc3ccccc3Cl)csc12.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine?
The InChIKey is QYUVKZRSYVCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-12-5-1-2-7-14(12)18-8-10-9-19-15-11(10)4-3-6-13(15)17/h1-7,9H,8,17H2.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine?
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine has a molecular weight of 289.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine is sourced from PubChem (CID 117181514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).