N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline

C29H28N2 — CID 90698141

IUPACN-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline
SMILESCc1ccc(N(CC(C)c2ccccc2)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2/c1-23-18-20-28(21-19-23)31(22-24(2)25-12-6-3-7-13-25)30-29(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,24H,22H2,1-2H3
InChIKeyCKYDNGFBIAONPY-UHFFFAOYSA-N
MW404.56 g/mol
LogP7.06
Rot. Bonds7

About N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline

N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline (PubChem CID 90698141) has the molecular formula C29H28N2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline
PubChem CID90698141
Molecular FormulaC29H28N2
Molecular Weight404.56 g/mol
Exact Mass404.23
IUPAC NameN-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline
SMILESCc1ccc(N(CC(C)c2ccccc2)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2/c1-23-18-20-28(21-19-23)31(22-24(2)25-12-6-3-7-13-25)30-29(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,24H,22H2,1-2H3
InChIKeyCKYDNGFBIAONPY-UHFFFAOYSA-N
XLogP7.06
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline?
The IUPAC name of N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline (CID 90698141) is N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline.
What is the SMILES notation for N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline?
The canonical SMILES for N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline is Cc1ccc(N(CC(C)c2ccccc2)N=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline?
The InChIKey is CKYDNGFBIAONPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-23-18-20-28(21-19-23)31(22-24(2)25-12-6-3-7-13-25)30-29(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,24H,22H2,1-2H3.
What are the key properties of N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline?
N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline has a molecular weight of 404.56 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-4-methyl-N-(2-phenylpropyl)aniline is sourced from PubChem (CID 90698141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).