3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile

C16H29N3 — CID 102727949

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H29N3/c1-13(2)18-16(3,11-17)12-19-10-6-8-14-7-4-5-9-15(14)19/h13-15,18H,4-10,12H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyBJBMKJGLTPDGFR-YGFGXBMJSA-N
MW263.43 g/mol
LogP2.92
Rot. Bonds4

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 102727949) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID102727949
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H29N3/c1-13(2)18-16(3,11-17)12-19-10-6-8-14-7-4-5-9-15(14)19/h13-15,18H,4-10,12H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyBJBMKJGLTPDGFR-YGFGXBMJSA-N
XLogP2.92
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile with MolForge

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Related Compounds

N-[[(3S)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]methyl]-2-methylpropan-2-amine
CID 137655173
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62568110
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 66469410
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 66469817
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 66470218
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 66470219
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 66470432
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6,6,6-trifluoro-2-methylhexan-1-amine
CID 102725827
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 102728580
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-2,2-difluoro-N-methylethanamine
CID 113502759
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
CID 116535170
1,2-Dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 73823093

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 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) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is BJBMKJGLTPDGFR-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H29N3/c1-13(2)18-16(3,11-17)12-19-10-6-8-14-7-4-5-9-15(14)19/h13-15,18H,4-10,12H2,1-3H3/t14-,15-,16?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 263.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 102727949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).