1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C15H23N3 — CID 43617024

IUPAC1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H23N3/c1-17(2)14-5-3-13(4-6-14)16-15-11-18-9-7-12(15)8-10-18/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyKLLNWVIDMZENQN-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.26
Rot. Bonds3

About 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 43617024) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID43617024
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H23N3/c1-17(2)14-5-3-13(4-6-14)16-15-11-18-9-7-12(15)8-10-18/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyKLLNWVIDMZENQN-UHFFFAOYSA-N
XLogP2.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine 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

(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 20613765
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 115487454
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43684589
N-[4-[(dimethylamino)methyl]phenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364289
3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43708005
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 43617024) is 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NC2CN3CCC2CC3)cc1.
What is the InChIKey of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is KLLNWVIDMZENQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-17(2)14-5-3-13(4-6-14)16-15-11-18-9-7-12(15)8-10-18/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 245.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 43617024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).