(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone

C20H17N3O — CID 70458839

IUPAC(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone
SMILESNC1=C(C(=O)c2ccc(N)cc2)c2cccc3cccc(c23)C1N
InChIInChI=1S/C20H17N3O/c21-13-9-7-12(8-10-13)20(24)17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)19(17)23/h1-10,18H,21-23H2
InChIKeyVNNYAXSWKVLBPR-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.99
Rot. Bonds2

About (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone

(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone (PubChem CID 70458839) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone
PubChem CID70458839
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone
SMILESNC1=C(C(=O)c2ccc(N)cc2)c2cccc3cccc(c23)C1N
InChIInChI=1S/C20H17N3O/c21-13-9-7-12(8-10-13)20(24)17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)19(17)23/h1-10,18H,21-23H2
InChIKeyVNNYAXSWKVLBPR-UHFFFAOYSA-N
XLogP2.99
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone (CID 70458839) is (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone is NC1=C(C(=O)c2ccc(N)cc2)c2cccc3cccc(c23)C1N.
What is the InChIKey of (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone?
The InChIKey is VNNYAXSWKVLBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-13-9-7-12(8-10-13)20(24)17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)19(17)23/h1-10,18H,21-23H2.
What are the key properties of (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone?
(4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone has a molecular weight of 315.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(2,3-diamino-3H-phenalen-1-yl)methanone is sourced from PubChem (CID 70458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).