4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C21H25N3 — CID 11624590

IUPAC4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCCNC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H25N3/c1-2-11-23-16-12-17-8-9-18(13-16)24(17)21-10-7-15(14-22)19-5-3-4-6-20(19)21/h3-7,10,16-18,23H,2,8-9,11-13H2,1H3
InChIKeyLLVKIBGHQFMKPX-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.21
Rot. Bonds4

About 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 11624590) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID11624590
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCCNC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H25N3/c1-2-11-23-16-12-17-8-9-18(13-16)24(17)21-10-7-15(14-22)19-5-3-4-6-20(19)21/h3-7,10,16-18,23H,2,8-9,11-13H2,1H3
InChIKeyLLVKIBGHQFMKPX-UHFFFAOYSA-N
XLogP4.21
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 82017052
4-[3-(furan-2-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11710931
2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 107801539
8-(2-bromophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739604
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
CID 11640509
4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 45486162
8-(4-chloro-2-methylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739651
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
CID 11681510
8-(2,6-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738579
9-(2-methoxyphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713435
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107646036

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 11624590) is 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is CCCNC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is LLVKIBGHQFMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-2-11-23-16-12-17-8-9-18(13-16)24(17)21-10-7-15(14-22)19-5-3-4-6-20(19)21/h3-7,10,16-18,23H,2,8-9,11-13H2,1H3.
What are the key properties of 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 319.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 11624590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).