3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol

C15H12ClNOS — CID 54895686

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
SMILESOc1cccc(NCc2sc3ccccc3c2Cl)c1
InChIInChI=1S/C15H12ClNOS/c16-15-12-6-1-2-7-13(12)19-14(15)9-17-10-4-3-5-11(18)8-10/h1-8,17-18H,9H2
InChIKeyMFWYEAVCTIRBOM-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.87
Rot. Bonds3

About 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol

3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol (PubChem CID 54895686) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
PubChem CID54895686
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
SMILESOc1cccc(NCc2sc3ccccc3c2Cl)c1
InChIInChI=1S/C15H12ClNOS/c16-15-12-6-1-2-7-13(12)19-14(15)9-17-10-4-3-5-11(18)8-10/h1-8,17-18H,9H2
InChIKeyMFWYEAVCTIRBOM-UHFFFAOYSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 60702678
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
CID 107237120
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol (CID 54895686) is 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol is Oc1cccc(NCc2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol?
The InChIKey is MFWYEAVCTIRBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-15-12-6-1-2-7-13(12)19-14(15)9-17-10-4-3-5-11(18)8-10/h1-8,17-18H,9H2.
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol?
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol has a molecular weight of 289.79 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol is sourced from PubChem (CID 54895686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).