2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine

C26H31NS — CID 144794894

IUPAC2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CCN
InChIInChI=1S/C26H31NS/c1-18-13-25(19(2)12-22(18)10-11-27)14-20-15-26(28-17-20)24-9-8-21-6-4-3-5-7-23(21)16-24/h8-9,12-13,15-17H,3-7,10-11,14,27H2,1-2H3
InChIKeyLABXWVWRUMCJMG-UHFFFAOYSA-N
MW389.61 g/mol
LogP6.39
Rot. Bonds5

About 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine

2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine (PubChem CID 144794894) has the molecular formula C26H31NS and a molecular weight of 389.61 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine
PubChem CID144794894
Molecular FormulaC26H31NS
Molecular Weight389.61 g/mol
Exact Mass389.22
IUPAC Name2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CCN
InChIInChI=1S/C26H31NS/c1-18-13-25(19(2)12-22(18)10-11-27)14-20-15-26(28-17-20)24-9-8-21-6-4-3-5-7-23(21)16-24/h8-9,12-13,15-17H,3-7,10-11,14,27H2,1-2H3
InChIKeyLABXWVWRUMCJMG-UHFFFAOYSA-N
XLogP6.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[[4-(2-aminoethyl)-2,5-dimethylphenyl]methyl]thiophen-2-yl]-2,3-dihydro-1H-inden-5-ol
CID 144795046
2-[2-methyl-5-(2-methylcyclopropyl)-4-[[2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]phenyl]ethanamine
CID 144794698
2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 61070182
2-(2,3-dihydro-1H-inden-5-yl)ethanamine;hydrochloride
CID 135381745
2-[3-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3]thiazol-5-yl]ethanamine
CID 39194938
2-[(2-tert-butyl-4,5-dimethylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazole
CID 144676427
[4-(2,3-dihydro-1H-inden-5-yl)-3-methylphenyl]methanamine
CID 66481637
2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
CID 90322282
2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
CID 90322260
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-4-amine
CID 116864191
2-[2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 83969649
3,3-dimethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-amine
CID 116925103

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine?
The IUPAC name of 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine (CID 144794894) is 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine?
The canonical SMILES for 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine is Cc1cc(Cc2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CCN.
What is the InChIKey of 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine?
The InChIKey is LABXWVWRUMCJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NS/c1-18-13-25(19(2)12-22(18)10-11-27)14-20-15-26(28-17-20)24-9-8-21-6-4-3-5-7-23(21)16-24/h8-9,12-13,15-17H,3-7,10-11,14,27H2,1-2H3.
What are the key properties of 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine?
2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine has a molecular weight of 389.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophen-3-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 144794894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).