N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline

C47H48N2 — CID 54145611

IUPACN,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline
SMILESc1ccc(CN(Cc2ccccc2)c2ccc(C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C47H48N2/c1-6-16-38(17-7-1)34-48(35-39-18-8-2-9-19-39)45-30-26-43(27-31-45)47(42-24-14-5-15-25-42)44-28-32-46(33-29-44)49(36-40-20-10-3-11-21-40)37-41-22-12-4-13-23-41/h1-4,6-13,16-23,26-33,42,47H,5,14-15,24-25,34-37H2
InChIKeyOEDZGTWBFFJPSR-UHFFFAOYSA-N
MW640.92 g/mol
LogP11.81
Rot. Bonds13

About N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline

N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline (PubChem CID 54145611) has the molecular formula C47H48N2 and a molecular weight of 640.92 g/mol. Its IUPAC name is N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline
PubChem CID54145611
Molecular FormulaC47H48N2
Molecular Weight640.92 g/mol
Exact Mass640.38
IUPAC NameN,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline
SMILESc1ccc(CN(Cc2ccccc2)c2ccc(C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C47H48N2/c1-6-16-38(17-7-1)34-48(35-39-18-8-2-9-19-39)45-30-26-43(27-31-45)47(42-24-14-5-15-25-42)44-28-32-46(33-29-44)49(36-40-20-10-3-11-21-40)37-41-22-12-4-13-23-41/h1-4,6-13,16-23,26-33,42,47H,5,14-15,24-25,34-37H2
InChIKeyOEDZGTWBFFJPSR-UHFFFAOYSA-N
XLogP11.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 511.81
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-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
CID 54134308
4-[cyclohexyl-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 19871677
N,N-dibenzylaniline
CID 139071697
2-cyclohexylpropylbenzene
CID 15846297
N,N-dibenzyl-1-cyclopentylethane-1,2-diamine
CID 130158926
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
N-benzyl-N-(4-fluorophenyl)cycloheptanamine
CID 67762250
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
cyclohexane;N,N-dibenzylhydroxylamine
CID 19709160
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
CID 10871767
N,N-dibenzylpyridin-4-amine
CID 15006775

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline?
The IUPAC name of N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline (CID 54145611) is N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline.
What is the SMILES notation for N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline?
The canonical SMILES for N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline is c1ccc(CN(Cc2ccccc2)c2ccc(C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C3CCCCC3)cc2)cc1.
What is the InChIKey of N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline?
The InChIKey is OEDZGTWBFFJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N2/c1-6-16-38(17-7-1)34-48(35-39-18-8-2-9-19-39)45-30-26-43(27-31-45)47(42-24-14-5-15-25-42)44-28-32-46(33-29-44)49(36-40-20-10-3-11-21-40)37-41-22-12-4-13-23-41/h1-4,6-13,16-23,26-33,42,47H,5,14-15,24-25,34-37H2.
What are the key properties of N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline?
N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline has a molecular weight of 640.92 g/mol, XLogP of 11.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[cyclohexyl-[4-(dibenzylamino)phenyl]methyl]aniline is sourced from PubChem (CID 54145611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).