4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

C29H30F2N2S — CID 20691998

IUPAC4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C29H30F2N2S/c1-20-13-15-23(16-14-20)28-24(18-32(3)17-22-9-6-5-7-10-22)21(2)29(34-28)33(4)19-25-26(30)11-8-12-27(25)31/h5-16H,17-19H2,1-4H3
InChIKeyAWHAFYFRPVQNCN-UHFFFAOYSA-N
MW476.64 g/mol
LogP7.58
Rot. Bonds8

About 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (PubChem CID 20691998) has the molecular formula C29H30F2N2S and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
PubChem CID20691998
Molecular FormulaC29H30F2N2S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C29H30F2N2S/c1-20-13-15-23(16-14-20)28-24(18-32(3)17-22-9-6-5-7-10-22)21(2)29(34-28)33(4)19-25-26(30)11-8-12-27(25)31/h5-16H,17-19H2,1-4H3
InChIKeyAWHAFYFRPVQNCN-UHFFFAOYSA-N
XLogP7.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (CID 20691998) is 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is Cc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CN(C)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The InChIKey is AWHAFYFRPVQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2S/c1-20-13-15-23(16-14-20)28-24(18-32(3)17-22-9-6-5-7-10-22)21(2)29(34-28)33(4)19-25-26(30)11-8-12-27(25)31/h5-16H,17-19H2,1-4H3.
What are the key properties of 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine has a molecular weight of 476.64 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is sourced from PubChem (CID 20691998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).