2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile

C16H30N4 — CID 81198661

IUPAC2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H30N4/c1-13(2)18-16(3,11-17)12-20-9-7-15-14(10-20)6-5-8-19(15)4/h13-15,18H,5-10,12H2,1-4H3
InChIKeyYJIRJSXOYVMMPW-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.68
Rot. Bonds4

About 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile

2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 81198661) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID81198661
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H30N4/c1-13(2)18-16(3,11-17)12-20-9-7-15-14(10-20)6-5-8-19(15)4/h13-15,18H,5-10,12H2,1-4H3
InChIKeyYJIRJSXOYVMMPW-UHFFFAOYSA-N
XLogP1.68
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(methylamino)propanenitrile
CID 81199089
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propan-1-ol
CID 81205687
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 102727949
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 103537784
2-amino-2-methyl-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanenitrile
CID 81199812
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile
CID 81199404
3-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 106588528
2-methyl-2-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62206650
N,2-dimethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butan-1-amine
CID 81200343
N-ethyl-2-methyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butan-1-amine
CID 81200539
2-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]propan-2-amine
CID 81197694
2-(ethylamino)-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanenitrile
CID 81198797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile (CID 81198661) is 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)CN1CCC2C(CCCN2C)C1.
What is the InChIKey of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile?
The InChIKey is YJIRJSXOYVMMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-13(2)18-16(3,11-17)12-20-9-7-15-14(10-20)6-5-8-19(15)4/h13-15,18H,5-10,12H2,1-4H3.
What are the key properties of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile?
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 81198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).