3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C16H24ClN3 — CID 79174406

IUPAC3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C)c(CCl)c(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C16H24ClN3/c1-11-8-12(2)18-16(15(11)9-17)20-7-6-13-4-5-14(10-20)19(13)3/h8,13-14H,4-7,9-10H2,1-3H3
InChIKeyZHGSMWFWMHMTPA-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.11
Rot. Bonds2

About 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79174406) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79174406
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC Name3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C)c(CCl)c(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C16H24ClN3/c1-11-8-12(2)18-16(15(11)9-17)20-7-6-13-4-5-14(10-20)19(13)3/h8,13-14H,4-7,9-10H2,1-3H3
InChIKeyZHGSMWFWMHMTPA-UHFFFAOYSA-N
XLogP3.11
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyridine
CID 61256984
2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
CID 113418487
6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199802
3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4,6-dimethylpyridine
CID 62932297
4,6-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboximidamide
CID 79166576
3-(chloromethyl)-2-[3-(methoxymethyl)piperidin-1-yl]-4,6-dimethylpyridine
CID 106588358
1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 62968990
N-[[4,6-dimethyl-2-(3-methylpyrrolidin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62284032
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethyl-3-pyridinyl]methanol
CID 61255839
1-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]-3-methylpiperidin-4-ol
CID 114677807
[2-(3-ethylpyrrolidin-1-yl)-4,6-dimethyl-3-pyridinyl]methanol
CID 113418483
3-(chloromethyl)-2-(2-ethylpyrrolidin-1-yl)-4,6-dimethylpyridine
CID 61255936

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79174406) is 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is Cc1cc(C)c(CCl)c(N2CCC3CCC(C2)N3C)n1.
What is the InChIKey of 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ZHGSMWFWMHMTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-11-8-12(2)18-16(15(11)9-17)20-7-6-13-4-5-14(10-20)19(13)3/h8,13-14H,4-7,9-10H2,1-3H3.
What are the key properties of 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 293.84 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79174406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).