(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C15H20ClN3O — CID 79175553

IUPAC(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(Cl)c(N)c1)CC2
InChIInChI=1S/C15H20ClN3O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)10-2-5-13(16)14(17)8-10/h2,5,8,11-12H,3-4,6-7,9,17H2,1H3
InChIKeyUJCMWDQRAGTPPE-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.23
Rot. Bonds1

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

(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 79175553) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID79175553
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(Cl)c(N)c1)CC2
InChIInChI=1S/C15H20ClN3O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)10-2-5-13(16)14(17)8-10/h2,5,8,11-12H,3-4,6-7,9,17H2,1H3
InChIKeyUJCMWDQRAGTPPE-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(4-hydrazinyl-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79166049
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79174847
(3-amino-4-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209964
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
CID 61042064
(2-amino-5-chloro-4-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114923992
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
CID 79310414

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 79175553) is (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CN1C2CCC1CN(C(=O)c1ccc(Cl)c(N)c1)CC2.
What is the InChIKey of (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is UJCMWDQRAGTPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)10-2-5-13(16)14(17)8-10/h2,5,8,11-12H,3-4,6-7,9,17H2,1H3.
What are the key properties of (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 293.80 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 79175553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).