N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline

C45H46N2 — CID 54134308

IUPACN,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
SMILESCCC(C)C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C45H46N2/c1-3-36(2)45(41-24-28-43(29-25-41)46(32-37-16-8-4-9-17-37)33-38-18-10-5-11-19-38)42-26-30-44(31-27-42)47(34-39-20-12-6-13-21-39)35-40-22-14-7-15-23-40/h4-31,36,45H,3,32-35H2,1-2H3
InChIKeyNWOSIODUJGBDBF-UHFFFAOYSA-N
MW614.88 g/mol
LogP11.28
Rot. Bonds14

About N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline

N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline (PubChem CID 54134308) has the molecular formula C45H46N2 and a molecular weight of 614.88 g/mol. Its IUPAC name is N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
PubChem CID54134308
Molecular FormulaC45H46N2
Molecular Weight614.88 g/mol
Exact Mass614.37
IUPAC NameN,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
SMILESCCC(C)C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C45H46N2/c1-3-36(2)45(41-24-28-43(29-25-41)46(32-37-16-8-4-9-17-37)33-38-18-10-5-11-19-38)42-26-30-44(31-27-42)47(34-39-20-12-6-13-21-39)35-40-22-14-7-15-23-40/h4-31,36,45H,3,32-35H2,1-2H3
InChIKeyNWOSIODUJGBDBF-UHFFFAOYSA-N
XLogP11.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzylaniline
CID 139071697
N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline
CID 54145611
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
N-[4-[2-methyl-1-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]butyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 58133213
N-benzyl-N-propylaniline
CID 14671265
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
CID 58133446
1-[4-[benzyl(ethyl)amino]phenyl]-2-methylpropan-1-one
CID 39381681
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
N-benzyl-N-methylbutan-2-amine
CID 15496809

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline?
The IUPAC name of N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline (CID 54134308) is N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline.
What is the SMILES notation for N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline?
The canonical SMILES for N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline is CCC(C)C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline?
The InChIKey is NWOSIODUJGBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2/c1-3-36(2)45(41-24-28-43(29-25-41)46(32-37-16-8-4-9-17-37)33-38-18-10-5-11-19-38)42-26-30-44(31-27-42)47(34-39-20-12-6-13-21-39)35-40-22-14-7-15-23-40/h4-31,36,45H,3,32-35H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline?
N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline has a molecular weight of 614.88 g/mol, XLogP of 11.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline is sourced from PubChem (CID 54134308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).