N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline

C30H37F3N2 — CID 155096436

IUPACN-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
SMILESCCCCNc1ccc(C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C30H37F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,29,34-35H,5-8,17-18H2,1-4H3
InChIKeyRRYWVXXFFYVLSA-UHFFFAOYSA-N
MW482.63 g/mol
LogP8.93
Rot. Bonds11

About N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline

N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline (PubChem CID 155096436) has the molecular formula C30H37F3N2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
PubChem CID155096436
Molecular FormulaC30H37F3N2
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC NameN-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
SMILESCCCCNc1ccc(C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C30H37F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,29,34-35H,5-8,17-18H2,1-4H3
InChIKeyRRYWVXXFFYVLSA-UHFFFAOYSA-N
XLogP8.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The IUPAC name of N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline (CID 155096436) is N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline is CCCCNc1ccc(C(c2ccc(NCCCC)c(C)c2)c2ccccc2C(F)(F)F)cc1C.
What is the InChIKey of N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
The InChIKey is RRYWVXXFFYVLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2/c1-5-7-17-34-27-15-13-23(19-21(27)3)29(25-11-9-10-12-26(25)30(31,32)33)24-14-16-28(22(4)20-24)35-18-8-6-2/h9-16,19-20,29,34-35H,5-8,17-18H2,1-4H3.
What are the key properties of N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline?
N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline has a molecular weight of 482.63 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[4-(butylamino)-3-methylphenyl]-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 155096436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).