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

C33H30N2 — CID 146638073

IUPAC4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline
SMILESCc1cc(N)ccc1C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C33H30N2/c1-23-21-29(34)17-19-31(23)33(27-11-7-4-8-12-27,32-20-18-30(35)22-24(32)2)28-15-13-26(14-16-28)25-9-5-3-6-10-25/h3-22H,34-35H2,1-2H3
InChIKeyDONBUYREZXPNNC-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.52
Rot. Bonds5

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

4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline (PubChem CID 146638073) has the molecular formula C33H30N2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline
PubChem CID146638073
Molecular FormulaC33H30N2
Molecular Weight454.62 g/mol
Exact Mass454.24
IUPAC Name4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline
SMILESCc1cc(N)ccc1C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C33H30N2/c1-23-21-29(34)17-19-31(23)33(27-11-7-4-8-12-27,32-20-18-30(35)22-24(32)2)28-15-13-26(14-16-28)25-9-5-3-6-10-25/h3-22H,34-35H2,1-2H3
InChIKeyDONBUYREZXPNNC-UHFFFAOYSA-N
XLogP7.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline?
The IUPAC name of 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline (CID 146638073) is 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline.
What is the SMILES notation for 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline?
The canonical SMILES for 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline is Cc1cc(N)ccc1C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline?
The InChIKey is DONBUYREZXPNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2/c1-23-21-29(34)17-19-31(23)33(27-11-7-4-8-12-27,32-20-18-30(35)22-24(32)2)28-15-13-26(14-16-28)25-9-5-3-6-10-25/h3-22H,34-35H2,1-2H3.
What are the key properties of 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline?
4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline has a molecular weight of 454.62 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methylphenyl)-phenyl-(4-phenylphenyl)methyl]-3-methylaniline is sourced from PubChem (CID 146638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).