N-benzylpyren-1-amine

C23H17N — CID 15397065

IUPACN-benzylpyren-1-amine
SMILESc1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C23H17N/c1-2-5-16(6-3-1)15-24-21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14,24H,15H2
InChIKeyJFDVZYLENZJGHF-UHFFFAOYSA-N
MW307.40 g/mol
LogP6.20
Rot. Bonds3

About N-benzylpyren-1-amine

N-benzylpyren-1-amine (PubChem CID 15397065) has the molecular formula C23H17N and a molecular weight of 307.40 g/mol. Its IUPAC name is N-benzylpyren-1-amine.

Molecular Properties

Compound NameN-benzylpyren-1-amine
PubChem CID15397065
Molecular FormulaC23H17N
Molecular Weight307.40 g/mol
Exact Mass307.14
IUPAC NameN-benzylpyren-1-amine
SMILESc1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C23H17N/c1-2-5-16(6-3-1)15-24-21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14,24H,15H2
InChIKeyJFDVZYLENZJGHF-UHFFFAOYSA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.40
LogP ≤ 56.20
H-Bond Donors ≤ 51
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-benzylpyren-1-amine?
The IUPAC name of N-benzylpyren-1-amine (CID 15397065) is N-benzylpyren-1-amine.
What is the SMILES notation for N-benzylpyren-1-amine?
The canonical SMILES for N-benzylpyren-1-amine is c1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-benzylpyren-1-amine?
The InChIKey is JFDVZYLENZJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N/c1-2-5-16(6-3-1)15-24-21-14-12-19-10-9-17-7-4-8-18-11-13-20(21)23(19)22(17)18/h1-14,24H,15H2.
What are the key properties of N-benzylpyren-1-amine?
N-benzylpyren-1-amine has a molecular weight of 307.40 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpyren-1-amine is sourced from PubChem (CID 15397065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).