N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline

C19H21NS — CID 114909796

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NC(C)c2cc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H21NS/c1-12-9-13(2)19(14(3)10-12)20-15(4)18-11-16-7-5-6-8-17(16)21-18/h5-11,15,20H,1-4H3
InChIKeyMBBNALHJSDCQHQ-UHFFFAOYSA-N
MW295.45 g/mol
LogP6.00
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline (PubChem CID 114909796) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
PubChem CID114909796
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NC(C)c2cc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H21NS/c1-12-9-13(2)19(14(3)10-12)20-15(4)18-11-16-7-5-6-8-17(16)21-18/h5-11,15,20H,1-4H3
InChIKeyMBBNALHJSDCQHQ-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 104982876
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
N-[1-(1-benzothiophen-2-yl)ethyl]-6-fluoropyridin-2-amine
CID 115617458
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]butan-2-amine
CID 115718240
2-[1-benzothiophen-2-yl-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 23600091

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline (CID 114909796) is N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline is Cc1cc(C)c(NC(C)c2cc3ccccc3s2)c(C)c1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline?
The InChIKey is MBBNALHJSDCQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-12-9-13(2)19(14(3)10-12)20-15(4)18-11-16-7-5-6-8-17(16)21-18/h5-11,15,20H,1-4H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline has a molecular weight of 295.45 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 114909796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).