4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline

C39H34N2O — CID 154971554

IUPAC4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1COc1ccc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C39H34N2O/c1-30-23-24-38(41(35-19-11-5-12-20-35)36-21-13-6-14-22-36)28-32(30)29-42-39-26-25-37(27-31(39)2)40(33-15-7-3-8-16-33)34-17-9-4-10-18-34/h3-28H,29H2,1-2H3
InChIKeyZVSDQYQQHNYUFM-UHFFFAOYSA-N
MW546.71 g/mol
LogP10.82
Rot. Bonds9

About 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline

4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline (PubChem CID 154971554) has the molecular formula C39H34N2O and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline
PubChem CID154971554
Molecular FormulaC39H34N2O
Molecular Weight546.71 g/mol
Exact Mass546.27
IUPAC Name4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1COc1ccc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C39H34N2O/c1-30-23-24-38(41(35-19-11-5-12-20-35)36-21-13-6-14-22-36)28-32(30)29-42-39-26-25-37(27-31(39)2)40(33-15-7-3-8-16-33)34-17-9-4-10-18-34/h3-28H,29H2,1-2H3
InChIKeyZVSDQYQQHNYUFM-UHFFFAOYSA-N
XLogP10.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N,N-diphenyl-3-propylaniline
CID 141411343
[5-(N-[4-[4-[4-(N-(3-methoxy-4-methylphenyl)anilino)phenyl]phenyl]phenyl]anilino)-2-methylphenyl]methanol
CID 59148672
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]-phenylmethanol
CID 141427113
4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 20580185
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
4-N,4-N-bis[3-methyl-4-(3-methylpentan-3-yl)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 142315325
1-N,3-N-bis[4-(N-(3,4-dimethylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-bis[4-(N-(3-ethoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,3-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-bis(4-methylphenyl)-1-N,3-N-bis[4-(N-(4-methylphenyl)anilino)phenyl]benzene-1,3-diamine;1-N,3-N-bis(4-methylphenyl)-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine;3-N-(3-methylphenyl)-1-N-phenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 159029293
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline?
The IUPAC name of 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline (CID 154971554) is 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline?
The canonical SMILES for 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline is Cc1ccc(N(c2ccccc2)c2ccccc2)cc1COc1ccc(N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline?
The InChIKey is ZVSDQYQQHNYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O/c1-30-23-24-38(41(35-19-11-5-12-20-35)36-21-13-6-14-22-36)28-32(30)29-42-39-26-25-37(27-31(39)2)40(33-15-7-3-8-16-33)34-17-9-4-10-18-34/h3-28H,29H2,1-2H3.
What are the key properties of 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline?
4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline has a molecular weight of 546.71 g/mol, XLogP of 10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline is sourced from PubChem (CID 154971554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).