N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline

C35H38ClF3N2O — CID 10240036

IUPACN-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
SMILESCCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38ClF3N2O/c1-2-3-21-40-30-18-11-19-31(24-30)42-23-12-22-41(25-29-17-10-20-33(34(29)36)35(37,38)39)26-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,24,32,40H,2-3,12,21-23,25-26H2,1H3
InChIKeyXVNHIZANAFGMBR-UHFFFAOYSA-N
MW595.15 g/mol
LogP9.67
Rot. Bonds15

About N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline

N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline (PubChem CID 10240036) has the molecular formula C35H38ClF3N2O and a molecular weight of 595.15 g/mol. Its IUPAC name is N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline.

Molecular Properties

Compound NameN-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
PubChem CID10240036
Molecular FormulaC35H38ClF3N2O
Molecular Weight595.15 g/mol
Exact Mass594.26
IUPAC NameN-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
SMILESCCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38ClF3N2O/c1-2-3-21-40-30-18-11-19-31(24-30)42-23-12-22-41(25-29-17-10-20-33(34(29)36)35(37,38)39)26-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,24,32,40H,2-3,12,21-23,25-26H2,1H3
InChIKeyXVNHIZANAFGMBR-UHFFFAOYSA-N
XLogP9.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
The IUPAC name of N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline (CID 10240036) is N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline.
What is the SMILES notation for N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
The canonical SMILES for N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline is CCCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
The InChIKey is XVNHIZANAFGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N2O/c1-2-3-21-40-30-18-11-19-31(24-30)42-23-12-22-41(25-29-17-10-20-33(34(29)36)35(37,38)39)26-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,24,32,40H,2-3,12,21-23,25-26H2,1H3.
What are the key properties of N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline has a molecular weight of 595.15 g/mol, XLogP of 9.67, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline is sourced from PubChem (CID 10240036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).