6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine

C19H38N2 — CID 102450986

IUPAC6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine
SMILESC[C@H]1C[C@@H](CCCCCCN(C)C)[C@@H]2CCCN(C)[C@H]2C1
InChIInChI=1S/C19H38N2/c1-16-14-17(10-7-5-6-8-12-20(2)3)18-11-9-13-21(4)19(18)15-16/h16-19H,5-15H2,1-4H3/t16-,17+,18-,19-/m0/s1
InChIKeyHGLGMSLCYPFSOU-RDGPPVDQSA-N
MW294.53 g/mol
LogP4.26
Rot. Bonds7

About 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine

6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine (PubChem CID 102450986) has the molecular formula C19H38N2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine
PubChem CID102450986
Molecular FormulaC19H38N2
Molecular Weight294.53 g/mol
Exact Mass294.30
IUPAC Name6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine
SMILESC[C@H]1C[C@@H](CCCCCCN(C)C)[C@@H]2CCCN(C)[C@H]2C1
InChIInChI=1S/C19H38N2/c1-16-14-17(10-7-5-6-8-12-20(2)3)18-11-9-13-21(4)19(18)15-16/h16-19H,5-15H2,1-4H3/t16-,17+,18-,19-/m0/s1
InChIKeyHGLGMSLCYPFSOU-RDGPPVDQSA-N
XLogP4.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine?
The IUPAC name of 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine (CID 102450986) is 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine.
What is the SMILES notation for 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine?
The canonical SMILES for 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine is C[C@H]1C[C@@H](CCCCCCN(C)C)[C@@H]2CCCN(C)[C@H]2C1.
What is the InChIKey of 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine?
The InChIKey is HGLGMSLCYPFSOU-RDGPPVDQSA-N. The full InChI is InChI=1S/C19H38N2/c1-16-14-17(10-7-5-6-8-12-20(2)3)18-11-9-13-21(4)19(18)15-16/h16-19H,5-15H2,1-4H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine?
6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine has a molecular weight of 294.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]-N,N-dimethylhexan-1-amine is sourced from PubChem (CID 102450986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).