N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride

C21H35Cl2N3O — CID 154914797

IUPACN-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride
SMILESCc1cccc(N2CCC(NC3COC4(CCNCC4)C3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-4-3-5-20(17(16)2)24-12-6-18(7-13-24)23-19-14-21(25-15-19)8-10-22-11-9-21;;/h3-5,18-19,22-23H,6-15H2,1-2H3;2*1H
InChIKeyRJPMBUDHXKOCTH-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.62
Rot. Bonds3

About N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride

N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride (PubChem CID 154914797) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride
PubChem CID154914797
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC NameN-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride
SMILESCc1cccc(N2CCC(NC3COC4(CCNCC4)C3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-4-3-5-20(17(16)2)24-12-6-18(7-13-24)23-19-14-21(25-15-19)8-10-22-11-9-21;;/h3-5,18-19,22-23H,6-15H2,1-2H3;2*1H
InChIKeyRJPMBUDHXKOCTH-UHFFFAOYSA-N
XLogP3.62
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride with MolForge

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Related Compounds

1-(2,3-dimethylphenyl)-N-[[(2S)-morpholin-2-yl]methyl]piperidin-4-amine
CID 126441523
N-cyclopropyl-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 146475898
2-(2,3-dimethylphenyl)-2,7-diazaspiro[4.4]nonane
CID 117028706
3-(cyclopropylamino)-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 71670678
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
CID 56705521
6-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-2-methylheptan-2-ol
CID 56859983
1-(2-chloro-3-methylphenyl)-N-cyclopropylpyrrolidin-3-amine
CID 114251538
1-(2,3-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-amine
CID 122571193
1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
CID 43245867
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
N-(2,3-dimethylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride?
The IUPAC name of N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride (CID 154914797) is N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride.
What is the SMILES notation for N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride?
The canonical SMILES for N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride is Cc1cccc(N2CCC(NC3COC4(CCNCC4)C3)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride?
The InChIKey is RJPMBUDHXKOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-16-4-3-5-20(17(16)2)24-12-6-18(7-13-24)23-19-14-21(25-15-19)8-10-22-11-9-21;;/h3-5,18-19,22-23H,6-15H2,1-2H3;2*1H.
What are the key properties of N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride?
N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine;dihydrochloride is sourced from PubChem (CID 154914797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).