2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2 — CID 115037982

IUPAC2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(CC2C(N)C3CCN2CC3)cc1
InChIInChI=1S/C15H22N2/c1-11-2-4-12(5-3-11)10-14-15(16)13-6-8-17(14)9-7-13/h2-5,13-15H,6-10,16H2,1H3
InChIKeyQXMJOQKEBJOSDE-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.96
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 115037982) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID115037982
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(CC2C(N)C3CCN2CC3)cc1
InChIInChI=1S/C15H22N2/c1-11-2-4-12(5-3-11)10-14-15(16)13-6-8-17(14)9-7-13/h2-5,13-15H,6-10,16H2,1H3
InChIKeyQXMJOQKEBJOSDE-UHFFFAOYSA-N
XLogP1.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19108409
1-methyl-3-[(4-methylphenyl)methyl]piperidin-4-amine
CID 82393171
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 145375885
1-[(4-methylphenyl)methyl]piperidin-4-amine;hydrochloride
CID 17221614
1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 140510089
4-tert-butyl-2-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 63401399
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
ethane;1-methyl-3-[(4-methylphenyl)methyl]piperidine
CID 153329606
2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine
CID 175746889
5-[(4-methylphenyl)methyl]cycloheptene
CID 142080732

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 115037982) is 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(CC2C(N)C3CCN2CC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is QXMJOQKEBJOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-2-4-12(5-3-11)10-14-15(16)13-6-8-17(14)9-7-13/h2-5,13-15H,6-10,16H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 230.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 115037982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).