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

C17H17NOS2 — CID 60932474

IUPACN-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
SMILESCOc1cc(C)ccc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C17H17NOS2/c1-12-7-8-13(14(11-12)19-2)18-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17-18H,1-2H3
InChIKeyRNNFEASYQLPBDT-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.33
Rot. Bonds5

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

N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline (PubChem CID 60932474) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
PubChem CID60932474
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC NameN-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
SMILESCOc1cc(C)ccc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C17H17NOS2/c1-12-7-8-13(14(11-12)19-2)18-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17-18H,1-2H3
InChIKeyRNNFEASYQLPBDT-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

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Related Compounds

N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
CID 62871322
2-methoxy-5-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43761105
2-methoxy-4-methyl-N-propan-2-ylaniline
CID 59391426
2-methoxy-4-methyl-N-(thiophen-2-ylmethyl)aniline
CID 60932472
1-(2-methoxy-4-methylphenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43770306
4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
CID 107621004
2-methoxy-5-methyl-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 8816503
N-(2,4-dimethoxyphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052002
N-(2,6-dimethylheptan-4-yl)-2-methoxy-4-methylaniline
CID 63451142
1-(4,5-dimethoxy-2-methylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43626732
2-methoxy-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 60930849
4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
CID 106953646

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline?
The IUPAC name of N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline (CID 60932474) is N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline is COc1cc(C)ccc1NC(c1cccs1)c1cccs1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline?
The InChIKey is RNNFEASYQLPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-12-7-8-13(14(11-12)19-2)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)-2-methoxy-4-methylaniline?
N-(dithiophen-2-ylmethyl)-2-methoxy-4-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)-2-methoxy-4-methylaniline is sourced from PubChem (CID 60932474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).