N,N-dimethyl-4-pyren-1-ylaniline

C24H19N — CID 71404000

IUPACN,N-dimethyl-4-pyren-1-ylaniline
SMILESCN(C)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H19N/c1-25(2)20-12-8-16(9-13-20)21-14-10-19-7-6-17-4-3-5-18-11-15-22(21)24(19)23(17)18/h3-15H,1-2H3
InChIKeyVYIYLDMJKOXUIV-UHFFFAOYSA-N
MW321.42 g/mol
LogP6.32
Rot. Bonds2

About N,N-dimethyl-4-pyren-1-ylaniline

N,N-dimethyl-4-pyren-1-ylaniline (PubChem CID 71404000) has the molecular formula C24H19N and a molecular weight of 321.42 g/mol. Its IUPAC name is N,N-dimethyl-4-pyren-1-ylaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-pyren-1-ylaniline
PubChem CID71404000
Molecular FormulaC24H19N
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC NameN,N-dimethyl-4-pyren-1-ylaniline
SMILESCN(C)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H19N/c1-25(2)20-12-8-16(9-13-20)21-14-10-19-7-6-17-4-3-5-18-11-15-22(21)24(19)23(17)18/h3-15H,1-2H3
InChIKeyVYIYLDMJKOXUIV-UHFFFAOYSA-N
XLogP6.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-pyren-1-ylaniline?
The IUPAC name of N,N-dimethyl-4-pyren-1-ylaniline (CID 71404000) is N,N-dimethyl-4-pyren-1-ylaniline.
What is the SMILES notation for N,N-dimethyl-4-pyren-1-ylaniline?
The canonical SMILES for N,N-dimethyl-4-pyren-1-ylaniline is CN(C)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N,N-dimethyl-4-pyren-1-ylaniline?
The InChIKey is VYIYLDMJKOXUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N/c1-25(2)20-12-8-16(9-13-20)21-14-10-19-7-6-17-4-3-5-18-11-15-22(21)24(19)23(17)18/h3-15H,1-2H3.
What are the key properties of N,N-dimethyl-4-pyren-1-ylaniline?
N,N-dimethyl-4-pyren-1-ylaniline has a molecular weight of 321.42 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-pyren-1-ylaniline is sourced from PubChem (CID 71404000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).