5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine

C28H29F2N3S — CID 20692001

IUPAC5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine
SMILESCc1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc(N)cc2)c1CN(C)Cc1ccccc1
InChIInChI=1S/C28H29F2N3S/c1-19-23(17-32(2)16-20-8-5-4-6-9-20)27(21-12-14-22(31)15-13-21)34-28(19)33(3)18-24-25(29)10-7-11-26(24)30/h4-15H,16-18,31H2,1-3H3
InChIKeyWBOPWDQJJFNJNL-UHFFFAOYSA-N
MW477.62 g/mol
LogP6.85
Rot. Bonds8

About 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine

5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine (PubChem CID 20692001) has the molecular formula C28H29F2N3S and a molecular weight of 477.62 g/mol. Its IUPAC name is 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine
PubChem CID20692001
Molecular FormulaC28H29F2N3S
Molecular Weight477.62 g/mol
Exact Mass477.21
IUPAC Name5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine
SMILESCc1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc(N)cc2)c1CN(C)Cc1ccccc1
InChIInChI=1S/C28H29F2N3S/c1-19-23(17-32(2)16-20-8-5-4-6-9-20)27(21-12-14-22(31)15-13-21)34-28(19)33(3)18-24-25(29)10-7-11-26(24)30/h4-15H,16-18,31H2,1-3H3
InChIKeyWBOPWDQJJFNJNL-UHFFFAOYSA-N
XLogP6.85
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine?
The IUPAC name of 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine (CID 20692001) is 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine.
What is the SMILES notation for 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine?
The canonical SMILES for 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine is Cc1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc(N)cc2)c1CN(C)Cc1ccccc1.
What is the InChIKey of 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine?
The InChIKey is WBOPWDQJJFNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3S/c1-19-23(17-32(2)16-20-8-5-4-6-9-20)27(21-12-14-22(31)15-13-21)34-28(19)33(3)18-24-25(29)10-7-11-26(24)30/h4-15H,16-18,31H2,1-3H3.
What are the key properties of 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine?
5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine has a molecular weight of 477.62 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine is sourced from PubChem (CID 20692001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).