3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile

C18H25N3 — CID 62712900

IUPAC3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
SMILESCCCNC1CC2CCCC(C1)N2c1cccc(C#N)c1
InChIInChI=1S/C18H25N3/c1-2-9-20-15-11-17-7-4-8-18(12-15)21(17)16-6-3-5-14(10-16)13-19/h3,5-6,10,15,17-18,20H,2,4,7-9,11-12H2,1H3
InChIKeyJKHMSLLWFRTWSL-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.45
Rot. Bonds4

About 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile

3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile (PubChem CID 62712900) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
PubChem CID62712900
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
SMILESCCCNC1CC2CCCC(C1)N2c1cccc(C#N)c1
InChIInChI=1S/C18H25N3/c1-2-9-20-15-11-17-7-4-8-18(12-15)21(17)16-6-3-5-14(10-16)13-19/h3,5-6,10,15,17-18,20H,2,4,7-9,11-12H2,1H3
InChIKeyJKHMSLLWFRTWSL-UHFFFAOYSA-N
XLogP3.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
CID 62712716
9-(3-methoxyphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713433
3-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 62712714
9-(2,3-dimethylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714500
2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 107801539
9-(2,3-difluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713644
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107646036
9-(5-fluoro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714679
9-(2-methoxyphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713435
5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 82017052
4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11624590
N-ethyl-8-(3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740321

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The IUPAC name of 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile (CID 62712900) is 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile.
What is the SMILES notation for 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The canonical SMILES for 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile is CCCNC1CC2CCCC(C1)N2c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The InChIKey is JKHMSLLWFRTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-2-9-20-15-11-17-7-4-8-18(12-15)21(17)16-6-3-5-14(10-16)13-19/h3,5-6,10,15,17-18,20H,2,4,7-9,11-12H2,1H3.
What are the key properties of 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile is sourced from PubChem (CID 62712900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).