4-pyren-1-ylbutan-1-amine

C20H19N — CID 3311060

IUPAC4-pyren-1-ylbutan-1-amine
SMILESNCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
InChIKeyBKRIEFUMDWSFKX-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.87
Rot. Bonds4

About 4-pyren-1-ylbutan-1-amine

4-pyren-1-ylbutan-1-amine (PubChem CID 3311060) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-pyren-1-ylbutan-1-amine.

Molecular Properties

Compound Name4-pyren-1-ylbutan-1-amine
PubChem CID3311060
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name4-pyren-1-ylbutan-1-amine
SMILESNCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
InChIKeyBKRIEFUMDWSFKX-UHFFFAOYSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutan-1-amine?
The IUPAC name of 4-pyren-1-ylbutan-1-amine (CID 3311060) is 4-pyren-1-ylbutan-1-amine.
What is the SMILES notation for 4-pyren-1-ylbutan-1-amine?
The canonical SMILES for 4-pyren-1-ylbutan-1-amine is NCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutan-1-amine?
The InChIKey is BKRIEFUMDWSFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2.
What are the key properties of 4-pyren-1-ylbutan-1-amine?
4-pyren-1-ylbutan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutan-1-amine is sourced from PubChem (CID 3311060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).