N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline

C17H17NOS — CID 62871686

IUPACN-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H17NOS/c1-12-9-14(19-2)7-8-16(12)18-10-13-11-20-17-6-4-3-5-15(13)17/h3-9,11,18H,10H2,1-2H3
InChIKeyDZZOXQRFTCRZMI-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.83
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline

N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline (PubChem CID 62871686) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
PubChem CID62871686
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H17NOS/c1-12-9-14(19-2)7-8-16(12)18-10-13-11-20-17-6-4-3-5-15(13)17/h3-9,11,18H,10H2,1-2H3
InChIKeyDZZOXQRFTCRZMI-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.83
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)-2,4-dimethylaniline
CID 63418099
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
CID 63476356
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
N-(1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 60704248
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103953018

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline (CID 62871686) is N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline is COc1ccc(NCc2csc3ccccc23)c(C)c1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline?
The InChIKey is DZZOXQRFTCRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-12-9-14(19-2)7-8-16(12)18-10-13-11-20-17-6-4-3-5-15(13)17/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline?
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline has a molecular weight of 283.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline is sourced from PubChem (CID 62871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).