N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H19NS — CID 62840365

IUPACN-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(C)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NS/c1-11-6-7-12(2)15(10-11)17-14-4-3-5-16-13(14)8-9-18-16/h6-10,14,17H,3-5H2,1-2H3
InChIKeyDTAOURWPJKICJK-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.85
Rot. Bonds2

About N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62840365) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62840365
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(C)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NS/c1-11-6-7-12(2)15(10-11)17-14-4-3-5-16-13(14)8-9-18-16/h6-10,14,17H,3-5H2,1-2H3
InChIKeyDTAOURWPJKICJK-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63418984
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452
4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 63450278
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409
N-(2-propylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63433837

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62840365) is N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccc(C)c(NC2CCCc3sccc32)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DTAOURWPJKICJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-6-7-12(2)15(10-11)17-14-4-3-5-16-13(14)8-9-18-16/h6-10,14,17H,3-5H2,1-2H3.
What are the key properties of N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 257.40 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62840365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).