N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H22Cl2N2 — CID 43763489

IUPACN-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC(NC1CN2CCC1CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c1-2-15(12-3-4-13(17)14(18)9-12)19-16-10-20-7-5-11(16)6-8-20/h3-4,9,11,15-16,19H,2,5-8,10H2,1H3
InChIKeyYXQVOOXPCSCJKI-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.13
Rot. Bonds4

About N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43763489) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43763489
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC NameN-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC(NC1CN2CCC1CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c1-2-15(12-3-4-13(17)14(18)9-12)19-16-10-20-7-5-11(16)6-8-20/h3-4,9,11,15-16,19H,2,5-8,10H2,1H3
InChIKeyYXQVOOXPCSCJKI-UHFFFAOYSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine 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

N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763522
N-[1-(3,4-dichlorophenyl)propyl]-4-ethylcyclohexan-1-amine
CID 63454246
N-(1-phenylpropyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364541
N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195150
N-[1-(3,4-dichlorophenyl)propyl]-3-methylcyclopentan-1-amine
CID 114543856
N-[1-(3,4-dichlorophenyl)propyl]-4-propylcyclohexan-1-amine
CID 63454990
N-(1-cyclopropylethyl)-1-(3,4-dichlorophenyl)propan-1-amine
CID 43776540
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
4-[1-(3,4-dichlorophenyl)propylamino]cyclohexane-1-carboxamide
CID 43791661
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763532

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43763489) is N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is CCC(NC1CN2CCC1CC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is YXQVOOXPCSCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-2-15(12-3-4-13(17)14(18)9-12)19-16-10-20-7-5-11(16)6-8-20/h3-4,9,11,15-16,19H,2,5-8,10H2,1H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 313.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43763489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).