N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde

C27H24N2O2 — CID 175197775

IUPACN-phenylmorpholin-4-amine;pyrene-1-carbaldehyde
SMILESO=Cc1ccc2ccc3cccc4ccc1c2c34.c1ccc(NN2CCOCC2)cc1
InChIInChI=1S/C17H10O.C10H14N2O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-10H;1-5,11H,6-9H2
InChIKeyZKRQEQAKBBRYLE-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.74
Rot. Bonds3

About N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde

N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde (PubChem CID 175197775) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde.

Molecular Properties

Compound NameN-phenylmorpholin-4-amine;pyrene-1-carbaldehyde
PubChem CID175197775
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC NameN-phenylmorpholin-4-amine;pyrene-1-carbaldehyde
SMILESO=Cc1ccc2ccc3cccc4ccc1c2c34.c1ccc(NN2CCOCC2)cc1
InChIInChI=1S/C17H10O.C10H14N2O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-10H;1-5,11H,6-9H2
InChIKeyZKRQEQAKBBRYLE-UHFFFAOYSA-N
XLogP5.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde?
The IUPAC name of N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde (CID 175197775) is N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde.
What is the SMILES notation for N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde?
The canonical SMILES for N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde is O=Cc1ccc2ccc3cccc4ccc1c2c34.c1ccc(NN2CCOCC2)cc1.
What is the InChIKey of N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde?
The InChIKey is ZKRQEQAKBBRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O.C10H14N2O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-10H;1-5,11H,6-9H2.
What are the key properties of N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde?
N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde has a molecular weight of 408.50 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmorpholin-4-amine;pyrene-1-carbaldehyde is sourced from PubChem (CID 175197775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).