2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

C16H23N3O — CID 79174351

IUPAC2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCN1C2CCC1CN(C(=O)Cc1ccc(N)cc1)CC2
InChIInChI=1S/C16H23N3O/c1-18-14-6-7-15(18)11-19(9-8-14)16(20)10-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3
InChIKeyFYRNGGNUIKTXPO-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.51
Rot. Bonds2

About 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 79174351) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID79174351
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCN1C2CCC1CN(C(=O)Cc1ccc(N)cc1)CC2
InChIInChI=1S/C16H23N3O/c1-18-14-6-7-15(18)11-19(9-8-14)16(20)10-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3
InChIKeyFYRNGGNUIKTXPO-UHFFFAOYSA-N
XLogP1.51
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]acetamide
CID 60964094
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-aminophenyl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900175

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 79174351) is 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is CN1C2CCC1CN(C(=O)Cc1ccc(N)cc1)CC2.
What is the InChIKey of 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is FYRNGGNUIKTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-14-6-7-15(18)11-19(9-8-14)16(20)10-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 273.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 79174351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).