3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine

C27H19NO — CID 139844415

IUPAC3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine
SMILESCc1ccoc1N(c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H19NO/c1-18-16-17-29-27(18)28(22-8-3-2-4-9-22)24-15-13-21-11-10-19-6-5-7-20-12-14-23(24)26(21)25(19)20/h2-17H,1H3
InChIKeyXKBMKZIGXHXYAW-UHFFFAOYSA-N
MW373.46 g/mol
LogP7.96
Rot. Bonds3

About 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine

3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine (PubChem CID 139844415) has the molecular formula C27H19NO and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine.

Molecular Properties

Compound Name3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine
PubChem CID139844415
Molecular FormulaC27H19NO
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC Name3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine
SMILESCc1ccoc1N(c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H19NO/c1-18-16-17-29-27(18)28(22-8-3-2-4-9-22)24-15-13-21-11-10-19-6-5-7-20-12-14-23(24)26(21)25(19)20/h2-17H,1H3
InChIKeyXKBMKZIGXHXYAW-UHFFFAOYSA-N
XLogP7.96
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine?
The IUPAC name of 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine (CID 139844415) is 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine.
What is the SMILES notation for 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine?
The canonical SMILES for 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine is Cc1ccoc1N(c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine?
The InChIKey is XKBMKZIGXHXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO/c1-18-16-17-29-27(18)28(22-8-3-2-4-9-22)24-15-13-21-11-10-19-6-5-7-20-12-14-23(24)26(21)25(19)20/h2-17H,1H3.
What are the key properties of 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine?
3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine has a molecular weight of 373.46 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine is sourced from PubChem (CID 139844415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).