4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline

C35H34N2O2 — CID 146643564

IUPAC4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(C(c2ccccc2)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(N)c(OC)c2)cc(C)c1N
InChIInChI=1S/C35H34N2O2/c1-23-19-29(21-31(38-3)33(23)36)35(27-13-9-6-10-14-27,30-20-24(2)34(37)32(22-30)39-4)28-17-15-26(16-18-28)25-11-7-5-8-12-25/h5-22H,36-37H2,1-4H3
InChIKeyTYLJWCRPAXZRSL-UHFFFAOYSA-N
MW514.67 g/mol
LogP7.53
Rot. Bonds7

About 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline

4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline (PubChem CID 146643564) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline.

Molecular Properties

Compound Name4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline
PubChem CID146643564
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Name4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(C(c2ccccc2)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(N)c(OC)c2)cc(C)c1N
InChIInChI=1S/C35H34N2O2/c1-23-19-29(21-31(38-3)33(23)36)35(27-13-9-6-10-14-27,30-20-24(2)34(37)32(22-30)39-4)28-17-15-26(16-18-28)25-11-7-5-8-12-25/h5-22H,36-37H2,1-4H3
InChIKeyTYLJWCRPAXZRSL-UHFFFAOYSA-N
XLogP7.53
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline?
The IUPAC name of 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline (CID 146643564) is 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline.
What is the SMILES notation for 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline?
The canonical SMILES for 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline is COc1cc(C(c2ccccc2)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(N)c(OC)c2)cc(C)c1N.
What is the InChIKey of 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline?
The InChIKey is TYLJWCRPAXZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-23-19-29(21-31(38-3)33(23)36)35(27-13-9-6-10-14-27,30-20-24(2)34(37)32(22-30)39-4)28-17-15-26(16-18-28)25-11-7-5-8-12-25/h5-22H,36-37H2,1-4H3.
What are the key properties of 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline?
4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline has a molecular weight of 514.67 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methoxy-5-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-2-methoxy-6-methylaniline is sourced from PubChem (CID 146643564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).