3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline

C37H38N2 — CID 167208859

IUPAC3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccc(N(c2ccccc2)c2cccc(CC(C)(C)N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H38N2/c1-29(2)31-23-25-33(26-24-31)38(32-16-8-5-9-17-32)36-22-14-15-30(27-36)28-37(3,4)39(34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,29H,28H2,1-4H3
InChIKeyDYTHCTQOOCLDHQ-UHFFFAOYSA-N
MW510.73 g/mol
LogP10.44
Rot. Bonds9

About 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline

3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline (PubChem CID 167208859) has the molecular formula C37H38N2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
PubChem CID167208859
Molecular FormulaC37H38N2
Molecular Weight510.73 g/mol
Exact Mass510.30
IUPAC Name3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccc(N(c2ccccc2)c2cccc(CC(C)(C)N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H38N2/c1-29(2)31-23-25-33(26-24-31)38(32-16-8-5-9-17-32)36-22-14-15-30(27-36)28-37(3,4)39(34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,29H,28H2,1-4H3
InChIKeyDYTHCTQOOCLDHQ-UHFFFAOYSA-N
XLogP10.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline (CID 167208859) is 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline is CC(C)c1ccc(N(c2ccccc2)c2cccc(CC(C)(C)N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is DYTHCTQOOCLDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2/c1-29(2)31-23-25-33(26-24-31)38(32-16-8-5-9-17-32)36-22-14-15-30(27-36)28-37(3,4)39(34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,29H,28H2,1-4H3.
What are the key properties of 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 510.73 g/mol, XLogP of 10.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 167208859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).