(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C15H22N4O — CID 79174847

IUPAC(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(N)cc1N)CC2
InChIInChI=1S/C15H22N4O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-5-2-10(16)8-14(13)17/h2,5,8,11-12H,3-4,6-7,9,16-17H2,1H3
InChIKeyJAIPSETUQFBTPM-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.16
Rot. Bonds1

About (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 79174847) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID79174847
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(N)cc1N)CC2
InChIInChI=1S/C15H22N4O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-5-2-10(16)8-14(13)17/h2,5,8,11-12H,3-4,6-7,9,16-17H2,1H3
InChIKeyJAIPSETUQFBTPM-UHFFFAOYSA-N
XLogP1.16
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
(2,4-diaminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63168429
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553
(2-hydroxy-4-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79117583
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
(2-amino-5-chloro-4-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114923992
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 79174847) is (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CN1C2CCC1CN(C(=O)c1ccc(N)cc1N)CC2.
What is the InChIKey of (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is JAIPSETUQFBTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-5-2-10(16)8-14(13)17/h2,5,8,11-12H,3-4,6-7,9,16-17H2,1H3.
What are the key properties of (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 274.37 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 79174847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).