(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

C17H28Cl2N2O — CID 154908285

IUPAC(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCl.Cl.NC1[C@@H]2CC[C@H]1CN(CCCCOc1ccccc1)C2
InChIInChI=1S/C17H26N2O.2ClH/c18-17-14-8-9-15(17)13-19(12-14)10-4-5-11-20-16-6-2-1-3-7-16;;/h1-3,6-7,14-15,17H,4-5,8-13,18H2;2*1H/t14-,15+,17?;;
InChIKeyFLWREMBNOUUKHH-AAIZQAJISA-N
MW347.33 g/mol
LogP3.36
Rot. Bonds6

About (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (PubChem CID 154908285) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
PubChem CID154908285
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCl.Cl.NC1[C@@H]2CC[C@H]1CN(CCCCOc1ccccc1)C2
InChIInChI=1S/C17H26N2O.2ClH/c18-17-14-8-9-15(17)13-19(12-14)10-4-5-11-20-16-6-2-1-3-7-16;;/h1-3,6-7,14-15,17H,4-5,8-13,18H2;2*1H/t14-,15+,17?;;
InChIKeyFLWREMBNOUUKHH-AAIZQAJISA-N
XLogP3.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.36
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

3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 122561047
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol
CID 155510034
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The IUPAC name of (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (CID 154908285) is (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.
What is the SMILES notation for (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The canonical SMILES for (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is Cl.Cl.NC1[C@@H]2CC[C@H]1CN(CCCCOc1ccccc1)C2.
What is the InChIKey of (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The InChIKey is FLWREMBNOUUKHH-AAIZQAJISA-N. The full InChI is InChI=1S/C17H26N2O.2ClH/c18-17-14-8-9-15(17)13-19(12-14)10-4-5-11-20-16-6-2-1-3-7-16;;/h1-3,6-7,14-15,17H,4-5,8-13,18H2;2*1H/t14-,15+,17?;;.
What are the key properties of (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride has a molecular weight of 347.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is sourced from PubChem (CID 154908285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).