N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline

C29H29N3 — CID 54169249

IUPACN,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C/N=N/c1ccccc1C
InChIInChI=1S/C29H29N3/c1-23-11-9-10-16-29(23)31-30-20-27-17-18-28(19-24(27)2)32(21-25-12-5-3-6-13-25)22-26-14-7-4-8-15-26/h3-19H,20-22H2,1-2H3/b31-30+
InChIKeyOTVRXIXRGSDVNO-NVQSTNCTSA-N
MW419.57 g/mol
LogP7.79
Rot. Bonds8

About N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline

N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline (PubChem CID 54169249) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline
PubChem CID54169249
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC NameN,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C/N=N/c1ccccc1C
InChIInChI=1S/C29H29N3/c1-23-11-9-10-16-29(23)31-30-20-27-17-18-28(19-24(27)2)32(21-25-12-5-3-6-13-25)22-26-14-7-4-8-15-26/h3-19H,20-22H2,1-2H3/b31-30+
InChIKeyOTVRXIXRGSDVNO-NVQSTNCTSA-N
XLogP7.79
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline
CID 139990550
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
CID 170886126
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
N,N-dibenzyl-3-chloro-4-[2-chloro-4-(dibenzylamino)phenyl]aniline
CID 71724240
ethyl-(2-methylphenyl)diazene
CID 145391472
4-(dibenzylamino)-2,6-dimethylbenzaldehyde
CID 86163610
4-(2-aminoethyl)-N-benzyl-N,3-dimethylaniline
CID 55237346
benzyl-(4-chloro-2-methylphenyl)diazene
CID 54063455
N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline
CID 91699983
N,N-dibenzylaniline
CID 139071697
2-N,2-N-dibenzyl-9,9-dimethylfluorene-2,7-diamine
CID 175208267

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline?
The IUPAC name of N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline (CID 54169249) is N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline.
What is the SMILES notation for N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline?
The canonical SMILES for N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline is Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C/N=N/c1ccccc1C.
What is the InChIKey of N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline?
The InChIKey is OTVRXIXRGSDVNO-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H29N3/c1-23-11-9-10-16-29(23)31-30-20-27-17-18-28(19-24(27)2)32(21-25-12-5-3-6-13-25)22-26-14-7-4-8-15-26/h3-19H,20-22H2,1-2H3/b31-30+.
What are the key properties of N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline?
N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline has a molecular weight of 419.57 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline is sourced from PubChem (CID 54169249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).