2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

C18H25N3 — CID 107801539

IUPAC2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESCCCNC1CC2CCC(C1)N2c1cccc(C)c1C#N
InChIInChI=1S/C18H25N3/c1-3-9-20-14-10-15-7-8-16(11-14)21(15)18-6-4-5-13(2)17(18)12-19/h4-6,14-16,20H,3,7-11H2,1-2H3
InChIKeyMZVZURLHUVPIJS-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.37
Rot. Bonds4

About 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile

2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (PubChem CID 107801539) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
PubChem CID107801539
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
SMILESCCCNC1CC2CCC(C1)N2c1cccc(C)c1C#N
InChIInChI=1S/C18H25N3/c1-3-9-20-14-10-15-7-8-16(11-14)21(15)18-6-4-5-13(2)17(18)12-19/h4-6,14-16,20H,3,7-11H2,1-2H3
InChIKeyMZVZURLHUVPIJS-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(2,6-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738579
9-(2,3-dimethylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714500
8-(2-bromophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739604
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
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
8-(4-chloro-2-methylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739651
9-(2,3-difluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713644
3-[3-(propylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
CID 62712900
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
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107646036

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The IUPAC name of 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile (CID 107801539) is 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile.
What is the SMILES notation for 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The canonical SMILES for 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is CCCNC1CC2CCC(C1)N2c1cccc(C)c1C#N.
What is the InChIKey of 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
The InChIKey is MZVZURLHUVPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-9-20-14-10-15-7-8-16(11-14)21(15)18-6-4-5-13(2)17(18)12-19/h4-6,14-16,20H,3,7-11H2,1-2H3.
What are the key properties of 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile?
2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile is sourced from PubChem (CID 107801539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).