4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane

C25H41N3 — CID 87648542

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane
SMILESC1CC2CN2C1.CCCCCN(C)c1ccc(C2CCC3CCCCN32)cc1
InChIInChI=1S/C20H32N2.C5H9N/c1-3-4-6-15-21(2)18-11-9-17(10-12-18)20-14-13-19-8-5-7-16-22(19)20;1-2-5-4-6(5)3-1/h9-12,19-20H,3-8,13-16H2,1-2H3;5H,1-4H2
InChIKeyCPMMPIHGLLSAOW-UHFFFAOYSA-N
MW383.62 g/mol
LogP5.47
Rot. Bonds6

About 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane (PubChem CID 87648542) has the molecular formula C25H41N3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane
PubChem CID87648542
Molecular FormulaC25H41N3
Molecular Weight383.62 g/mol
Exact Mass383.33
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane
SMILESC1CC2CN2C1.CCCCCN(C)c1ccc(C2CCC3CCCCN32)cc1
InChIInChI=1S/C20H32N2.C5H9N/c1-3-4-6-15-21(2)18-11-9-17(10-12-18)20-14-13-19-8-5-7-16-22(19)20;1-2-5-4-6(5)3-1/h9-12,19-20H,3-8,13-16H2,1-2H3;5H,1-4H2
InChIKeyCPMMPIHGLLSAOW-UHFFFAOYSA-N
XLogP5.47
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]-1-methyl-N-propylpiperidin-3-amine
CID 11559476
N-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)phenyl]-N-methyl-3-piperidin-1-ylpropane-1-sulfonamide
CID 10273596
N-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]-N-methyl-3-piperidin-1-ylpropanamide
CID 59036105
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036186
N-[3-(N-methylanilino)propyl]-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 60504127
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
N-heptyl-N-methylaniline
CID 54015540
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
3-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 67906511
(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994105

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane (CID 87648542) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane is C1CC2CN2C1.CCCCCN(C)c1ccc(C2CCC3CCCCN32)cc1.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane?
The InChIKey is CPMMPIHGLLSAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2.C5H9N/c1-3-4-6-15-21(2)18-11-9-17(10-12-18)20-14-13-19-8-5-7-16-22(19)20;1-2-5-4-6(5)3-1/h9-12,19-20H,3-8,13-16H2,1-2H3;5H,1-4H2.
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane has a molecular weight of 383.62 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-methyl-N-pentylaniline;1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 87648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).