N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C14H20Cl4N2 — CID 17158967

IUPACN-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CNC2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C14H18Cl2N2.2ClH/c15-12-2-1-10(7-13(12)16)8-17-14-9-18-5-3-11(14)4-6-18;;/h1-2,7,11,14,17H,3-6,8-9H2;2*1H
InChIKeyHBUKIDRFUHTAST-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.02
Rot. Bonds3

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

N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158967) has the molecular formula C14H20Cl4N2 and a molecular weight of 358.14 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158967
Molecular FormulaC14H20Cl4N2
Molecular Weight358.14 g/mol
Exact Mass356.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CNC2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C14H18Cl2N2.2ClH/c15-12-2-1-10(7-13(12)16)8-17-14-9-18-5-3-11(14)4-6-18;;/h1-2,7,11,14,17H,3-6,8-9H2;2*1H
InChIKeyHBUKIDRFUHTAST-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 63883247
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158901
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158967) is N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is Cl.Cl.Clc1ccc(CNC2CN3CCC2CC3)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is HBUKIDRFUHTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2.2ClH/c15-12-2-1-10(7-13(12)16)8-17-14-9-18-5-3-11(14)4-6-18;;/h1-2,7,11,14,17H,3-6,8-9H2;2*1H.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 358.14 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).