3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C16H25ClN2O — CID 119927453

IUPAC3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1ccc(C)cc1CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12-3-6-16(19-2)13(9-12)10-18-8-7-14-4-5-15(11-18)17-14;/h3,6,9,14-15,17H,4-5,7-8,10-11H2,1-2H3;1H
InChIKeyVKQYBWYBWUINHK-UHFFFAOYSA-N
MW296.84 g/mol
LogP2.75
Rot. Bonds3

About 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927453) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927453
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1ccc(C)cc1CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12-3-6-16(19-2)13(9-12)10-18-8-7-14-4-5-15(11-18)17-14;/h3,6,9,14-15,17H,4-5,7-8,10-11H2,1-2H3;1H
InChIKeyVKQYBWYBWUINHK-UHFFFAOYSA-N
XLogP2.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927486
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
3-cyclopropyl-1-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 64832813
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
N-(cyclopropylmethyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-amine
CID 81494883
1-[(2-methoxy-5-methylphenyl)methyl]-N-propylpiperidin-4-amine
CID 62155983

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927453) is 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is COc1ccc(C)cc1CN1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is VKQYBWYBWUINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-12-3-6-16(19-2)13(9-12)10-18-8-7-14-4-5-15(11-18)17-14;/h3,6,9,14-15,17H,4-5,7-8,10-11H2,1-2H3;1H.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).