N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline

C17H17NOS2 — CID 62871322

IUPACN-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC(c2cccs2)c2cccs2)c(C)c1
InChIInChI=1S/C17H17NOS2/c1-12-11-13(19-2)7-8-14(12)18-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17-18H,1-2H3
InChIKeyKRLIRZZXNUKRLE-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.33
Rot. Bonds5

About N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline

N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline (PubChem CID 62871322) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
PubChem CID62871322
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC NameN-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC(c2cccs2)c2cccs2)c(C)c1
InChIInChI=1S/C17H17NOS2/c1-12-11-13(19-2)7-8-14(12)18-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17-18H,1-2H3
InChIKeyKRLIRZZXNUKRLE-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-2-methylanilino)-1-thiophen-2-ylethanol
CID 62871696
N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
CID 60932474
4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
CID 106953646
(R)-(4-methoxy-2-methylphenyl)-thiophen-2-ylmethanamine
CID 93054120
4-methoxy-2-methyl-N-[(2S)-3-methylbutan-2-yl]aniline
CID 94885289
N-but-3-en-2-yl-4-methoxy-2-methylaniline
CID 107906934
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
CID 43758835
1-(2,5-dimethoxyphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43481960
1-(2-fluoro-4-methoxyphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43561402
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-methylaniline
CID 62867709
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline?
The IUPAC name of N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline (CID 62871322) is N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline is COc1ccc(NC(c2cccs2)c2cccs2)c(C)c1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline?
The InChIKey is KRLIRZZXNUKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-12-11-13(19-2)7-8-14(12)18-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17-18H,1-2H3.
What are the key properties of N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline?
N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline has a molecular weight of 315.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline is sourced from PubChem (CID 62871322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).