4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline

C20H32N2 — CID 2846006

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN2CCCC3CCCCC32)cc1
InChIInChI=1S/C20H32N2/c1-3-21(4-2)19-13-11-17(12-14-19)16-22-15-7-9-18-8-5-6-10-20(18)22/h11-14,18,20H,3-10,15-16H2,1-2H3
InChIKeyMGCWRNKOMMYFCT-UHFFFAOYSA-N
MW300.49 g/mol
LogP4.69
Rot. Bonds5

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline (PubChem CID 2846006) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
PubChem CID2846006
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(CN2CCCC3CCCCC32)cc1
InChIInChI=1S/C20H32N2/c1-3-21(4-2)19-13-11-17(12-14-19)16-22-15-7-9-18-8-5-6-10-20(18)22/h11-14,18,20H,3-10,15-16H2,1-2H3
InChIKeyMGCWRNKOMMYFCT-UHFFFAOYSA-N
XLogP4.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
CID 102726820
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
4-[[3-(aminomethyl)piperidin-1-yl]methyl]-N,N-diethylaniline
CID 54793813
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
2-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)phenyl]propanoic acid
CID 105346070
(4aR,8aR)-1-(2,3-dihydro-1H-indol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726902
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline (CID 2846006) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline is CCN(CC)c1ccc(CN2CCCC3CCCCC32)cc1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline?
The InChIKey is MGCWRNKOMMYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2/c1-3-21(4-2)19-13-11-17(12-14-19)16-22-15-7-9-18-8-5-6-10-20(18)22/h11-14,18,20H,3-10,15-16H2,1-2H3.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline has a molecular weight of 300.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline is sourced from PubChem (CID 2846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).