3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline

C28H29N3 — CID 145179763

IUPAC3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline
SMILESCNc1cc(C)cc(-c2cc(-c3cc(C)cc(N)c3)cc(-c3cc(C)cc(N)c3)c2)c1
InChIInChI=1S/C28H29N3/c1-17-5-20(14-26(29)8-17)23-11-24(21-6-18(2)9-27(30)15-21)13-25(12-23)22-7-19(3)10-28(16-22)31-4/h5-16,31H,29-30H2,1-4H3
InChIKeyPTXWJKFCTZNJAR-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.82
Rot. Bonds4

About 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline

3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline (PubChem CID 145179763) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline.

Molecular Properties

Compound Name3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline
PubChem CID145179763
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline
SMILESCNc1cc(C)cc(-c2cc(-c3cc(C)cc(N)c3)cc(-c3cc(C)cc(N)c3)c2)c1
InChIInChI=1S/C28H29N3/c1-17-5-20(14-26(29)8-17)23-11-24(21-6-18(2)9-27(30)15-21)13-25(12-23)22-7-19(3)10-28(16-22)31-4/h5-16,31H,29-30H2,1-4H3
InChIKeyPTXWJKFCTZNJAR-UHFFFAOYSA-N
XLogP6.82
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline?
The IUPAC name of 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline (CID 145179763) is 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline.
What is the SMILES notation for 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline?
The canonical SMILES for 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline is CNc1cc(C)cc(-c2cc(-c3cc(C)cc(N)c3)cc(-c3cc(C)cc(N)c3)c2)c1.
What is the InChIKey of 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline?
The InChIKey is PTXWJKFCTZNJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-17-5-20(14-26(29)8-17)23-11-24(21-6-18(2)9-27(30)15-21)13-25(12-23)22-7-19(3)10-28(16-22)31-4/h5-16,31H,29-30H2,1-4H3.
What are the key properties of 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline?
3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline has a molecular weight of 407.56 g/mol, XLogP of 6.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline is sourced from PubChem (CID 145179763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).