N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline

C17H16ClNOS — CID 63476356

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C17H16ClNOS/c1-11-9-12(20-2)7-8-14(11)19-10-16-17(18)13-5-3-4-6-15(13)21-16/h3-9,19H,10H2,1-2H3
InChIKeyJOVLPIIRUGLQOT-UHFFFAOYSA-N
MW317.84 g/mol
LogP5.48
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline (PubChem CID 63476356) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
PubChem CID63476356
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C17H16ClNOS/c1-11-9-12(20-2)7-8-14(11)19-10-16-17(18)13-5-3-4-6-15(13)21-16/h3-9,19H,10H2,1-2H3
InChIKeyJOVLPIIRUGLQOT-UHFFFAOYSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.84
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 60702678
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
methyl N-[2-methyl-4-[(3-methyl-1-benzothiophen-2-yl)methoxy]phenyl]carbamate
CID 139811068
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline (CID 63476356) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline is COc1ccc(NCc2sc3ccccc3c2Cl)c(C)c1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline?
The InChIKey is JOVLPIIRUGLQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-11-9-12(20-2)7-8-14(11)19-10-16-17(18)13-5-3-4-6-15(13)21-16/h3-9,19H,10H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline has a molecular weight of 317.84 g/mol, XLogP of 5.48, 4 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]-4-methoxy-2-methylaniline is sourced from PubChem (CID 63476356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).