1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine

C16H16N2S — CID 115125075

IUPAC1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCc2csc3ccccc23)c(N)c1
InChIInChI=1S/C16H16N2S/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9,17H2,1H3
InChIKeyIJLLLWRKWGIYTA-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.40
Rot. Bonds3

About 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine

1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine (PubChem CID 115125075) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
PubChem CID115125075
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCc2csc3ccccc23)c(N)c1
InChIInChI=1S/C16H16N2S/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9,17H2,1H3
InChIKeyIJLLLWRKWGIYTA-UHFFFAOYSA-N
XLogP4.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
CID 89379237
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
1-N-[(2-ethylphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 64682149
ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
CID 69269790
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
2-N-(1-benzothiophen-3-ylmethyl)-6-methylpyridine-2,5-diamine
CID 115147696
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
1-[2-(1-benzothiophen-3-ylmethylamino)phenyl]ethanol
CID 62698299
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine (CID 115125075) is 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine is Cc1ccc(NCc2csc3ccccc23)c(N)c1.
What is the InChIKey of 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine?
The InChIKey is IJLLLWRKWGIYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9,17H2,1H3.
What are the key properties of 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine?
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine has a molecular weight of 268.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 115125075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).