(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane

C15H22N2 — CID 124546719

IUPAC(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane
SMILESCc1cc(C)cc(CN2C[C@H]3CN[C@@H](C3)C2)c1
InChIInChI=1S/C15H22N2/c1-11-3-12(2)5-13(4-11)8-17-9-14-6-15(10-17)16-7-14/h3-5,14-16H,6-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyLAODCPRYCHRVJP-CABCVRRESA-N
MW230.36 g/mol
LogP2.10
Rot. Bonds2

About (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane

(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane (PubChem CID 124546719) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane
PubChem CID124546719
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane
SMILESCc1cc(C)cc(CN2C[C@H]3CN[C@@H](C3)C2)c1
InChIInChI=1S/C15H22N2/c1-11-3-12(2)5-13(4-11)8-17-9-14-6-15(10-17)16-7-14/h3-5,14-16H,6-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyLAODCPRYCHRVJP-CABCVRRESA-N
XLogP2.10
TPSA15.27 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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-3,6-diazabicyclo[3.2.1]octane
CID 67130828
4-[[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124547930
1-[(3,5-dimethylphenyl)methyl]azetidin-3-amine
CID 63760734
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
7-benzyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 105491534
1-[(3,5-dimethylphenyl)methyl]-2,5-dimethylpiperazine
CID 64844873
1-[(3,5-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 86880416
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
CID 86812418
3,6-diazabicyclo[3.2.1]octan-3-amine;ethane
CID 166166562
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
CID 80679343
(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900798

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane (CID 124546719) is (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane is Cc1cc(C)cc(CN2C[C@H]3CN[C@@H](C3)C2)c1.
What is the InChIKey of (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane?
The InChIKey is LAODCPRYCHRVJP-CABCVRRESA-N. The full InChI is InChI=1S/C15H22N2/c1-11-3-12(2)5-13(4-11)8-17-9-14-6-15(10-17)16-7-14/h3-5,14-16H,6-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane?
(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane has a molecular weight of 230.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 124546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).