ethane;N-phenylbenzo[h]quinazolin-4-amine

C20H19N3 — CID 91248372

IUPACethane;N-phenylbenzo[h]quinazolin-4-amine
SMILESCC.c1ccc(Nc2ncnc3c2ccc2ccccc23)cc1
InChIInChI=1S/C18H13N3.C2H6/c1-2-7-14(8-3-1)21-18-16-11-10-13-6-4-5-9-15(13)17(16)19-12-20-18;1-2/h1-12H,(H,19,20,21);1-2H3
InChIKeyOKNIPMGSAFYEQZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.55
Rot. Bonds2

About ethane;N-phenylbenzo[h]quinazolin-4-amine

ethane;N-phenylbenzo[h]quinazolin-4-amine (PubChem CID 91248372) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethane;N-phenylbenzo[h]quinazolin-4-amine.

Molecular Properties

Compound Nameethane;N-phenylbenzo[h]quinazolin-4-amine
PubChem CID91248372
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Nameethane;N-phenylbenzo[h]quinazolin-4-amine
SMILESCC.c1ccc(Nc2ncnc3c2ccc2ccccc23)cc1
InChIInChI=1S/C18H13N3.C2H6/c1-2-7-14(8-3-1)21-18-16-11-10-13-6-4-5-9-15(13)17(16)19-12-20-18;1-2/h1-12H,(H,19,20,21);1-2H3
InChIKeyOKNIPMGSAFYEQZ-UHFFFAOYSA-N
XLogP5.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;N-phenylbenzo[h]quinazolin-4-amine?
The IUPAC name of ethane;N-phenylbenzo[h]quinazolin-4-amine (CID 91248372) is ethane;N-phenylbenzo[h]quinazolin-4-amine.
What is the SMILES notation for ethane;N-phenylbenzo[h]quinazolin-4-amine?
The canonical SMILES for ethane;N-phenylbenzo[h]quinazolin-4-amine is CC.c1ccc(Nc2ncnc3c2ccc2ccccc23)cc1.
What is the InChIKey of ethane;N-phenylbenzo[h]quinazolin-4-amine?
The InChIKey is OKNIPMGSAFYEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3.C2H6/c1-2-7-14(8-3-1)21-18-16-11-10-13-6-4-5-9-15(13)17(16)19-12-20-18;1-2/h1-12H,(H,19,20,21);1-2H3.
What are the key properties of ethane;N-phenylbenzo[h]quinazolin-4-amine?
ethane;N-phenylbenzo[h]quinazolin-4-amine has a molecular weight of 301.39 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-phenylbenzo[h]quinazolin-4-amine is sourced from PubChem (CID 91248372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).