3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

C14H21N3 — CID 138608098

IUPAC3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1CC2CC(C1)N2Cc1ccccn1
InChIInChI=1S/C14H21N3/c1-2-7-16-10-13-8-14(11-16)17(13)9-12-5-3-4-6-15-12/h3-6,13-14H,2,7-11H2,1H3
InChIKeyWZUKZSFBFVMUFL-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.75
Rot. Bonds4

About 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 138608098) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID138608098
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1CC2CC(C1)N2Cc1ccccn1
InChIInChI=1S/C14H21N3/c1-2-7-16-10-13-8-14(11-16)17(13)9-12-5-3-4-6-15-12/h3-6,13-14H,2,7-11H2,1H3
InChIKeyWZUKZSFBFVMUFL-UHFFFAOYSA-N
XLogP1.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740133
6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 172901994
[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 82242881
3-propan-2-yl-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 67986727
N-ethyl-9-(pyridin-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105886
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
1,3-diethyl-5-(pyridin-2-ylmethyl)-1,3,5-triazinane
CID 12969619
(8aR)-2-methyl-7-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537104
2-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79015062
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72921867
1,2-dichlorobenzene;3-propyl-3-azabicyclo[3.1.0]hexane
CID 143403306

Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 138608098) is 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is CCCN1CC2CC(C1)N2Cc1ccccn1.
What is the InChIKey of 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is WZUKZSFBFVMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-7-16-10-13-8-14(11-16)17(13)9-12-5-3-4-6-15-12/h3-6,13-14H,2,7-11H2,1H3.
What are the key properties of 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 231.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 138608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).