(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine

C15H21N5O — CID 145088899

IUPAC(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine
SMILESNc1ccccc1C(=O)N1CC2CCC(C1)N2.[H]/N=C/C=N/[H]
InChIInChI=1S/C13H17N3O.C2H4N2/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-6-10(8-16)15-9;3-1-2-4/h1-4,9-10,15H,5-8,14H2;1-4H/b;3-1+,4-2+
InChIKeyYTIIZSOAWMNNTD-BZGZIVBQSA-N
MW287.37 g/mol
LogP1.13
Rot. Bonds2

About (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine

(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine (PubChem CID 145088899) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine.

Molecular Properties

Compound Name(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine
PubChem CID145088899
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine
SMILESNc1ccccc1C(=O)N1CC2CCC(C1)N2.[H]/N=C/C=N/[H]
InChIInChI=1S/C13H17N3O.C2H4N2/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-6-10(8-16)15-9;3-1-2-4/h1-4,9-10,15H,5-8,14H2;1-4H/b;3-1+,4-2+
InChIKeyYTIIZSOAWMNNTD-BZGZIVBQSA-N
XLogP1.13
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine?
The IUPAC name of (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine (CID 145088899) is (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine.
What is the SMILES notation for (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine?
The canonical SMILES for (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine is Nc1ccccc1C(=O)N1CC2CCC(C1)N2.[H]/N=C/C=N/[H].
What is the InChIKey of (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine?
The InChIKey is YTIIZSOAWMNNTD-BZGZIVBQSA-N. The full InChI is InChI=1S/C13H17N3O.C2H4N2/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-6-10(8-16)15-9;3-1-2-4/h1-4,9-10,15H,5-8,14H2;1-4H/b;3-1+,4-2+.
What are the key properties of (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine?
(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine has a molecular weight of 287.37 g/mol, XLogP of 1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine is sourced from PubChem (CID 145088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).