N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride

C21H34Cl2N2O — CID 19377016

IUPACN-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
SMILESCOc1cccc2c1CC(NCCCC1CN3CCC1CC3)CC2.Cl.Cl
InChIInChI=1S/C21H32N2O.2ClH/c1-24-21-6-2-4-17-7-8-19(14-20(17)21)22-11-3-5-18-15-23-12-9-16(18)10-13-23;;/h2,4,6,16,18-19,22H,3,5,7-15H2,1H3;2*1H
InChIKeyISEGMLQJNXHFNN-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.11
Rot. Bonds6

About N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride

N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride (PubChem CID 19377016) has the molecular formula C21H34Cl2N2O and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
PubChem CID19377016
Molecular FormulaC21H34Cl2N2O
Molecular Weight401.42 g/mol
Exact Mass400.20
IUPAC NameN-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
SMILESCOc1cccc2c1CC(NCCCC1CN3CCC1CC3)CC2.Cl.Cl
InChIInChI=1S/C21H32N2O.2ClH/c1-24-21-6-2-4-17-7-8-19(14-20(17)21)22-11-3-5-18-15-23-12-9-16(18)10-13-23;;/h2,4,6,16,18-19,22H,3,5,7-15H2,1H3;2*1H
InChIKeyISEGMLQJNXHFNN-UHFFFAOYSA-N
XLogP4.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18331788
(2R)-N-benzyl-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 22866782
5-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23635993
(2R)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10656511
5-methoxy-N-(3-phenylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 24880718
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 18976441
8-methoxy-N-(1-methoxypentan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 19377028
8-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18331822
(6R)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494595
(6S)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494596
N-(2-bicyclo[2.2.1]heptanyl)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 19431028
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylmethanamine
CID 112547016

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The IUPAC name of N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride (CID 19377016) is N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride.
What is the SMILES notation for N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The canonical SMILES for N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride is COc1cccc2c1CC(NCCCC1CN3CCC1CC3)CC2.Cl.Cl.
What is the InChIKey of N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The InChIKey is ISEGMLQJNXHFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.2ClH/c1-24-21-6-2-4-17-7-8-19(14-20(17)21)22-11-3-5-18-15-23-12-9-16(18)10-13-23;;/h2,4,6,16,18-19,22H,3,5,7-15H2,1H3;2*1H.
What are the key properties of N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride has a molecular weight of 401.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-azabicyclo[2.2.2]octan-3-yl)propyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride is sourced from PubChem (CID 19377016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).