3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen

C43H80N6O2S — CID 160705926

IUPAC3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)NC(C)C)c1.CNC(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H35N3O2S.C18H28N2.C4H11N.3H2/c1-5-6-7-8-12-24-14-19-20(15-24)21(19,4)17-10-9-11-18(13-17)23-27(25,26)22-16(2)3;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-4(2)5-3;;;/h9-11,13,16,19-20,22-23H,5-8,12,14-15H2,1-4H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;4-5H,1-3H3;3*1H
InChIKeyRRFOCNBIVWFHEJ-UHFFFAOYSA-N
MW745.22 g/mol
LogP8.76
Rot. Bonds17

About 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen

3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen (PubChem CID 160705926) has the molecular formula C43H80N6O2S and a molecular weight of 745.22 g/mol. Its IUPAC name is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen.

Molecular Properties

Compound Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen
PubChem CID160705926
Molecular FormulaC43H80N6O2S
Molecular Weight745.22 g/mol
Exact Mass744.61
IUPAC Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)NC(C)C)c1.CNC(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H35N3O2S.C18H28N2.C4H11N.3H2/c1-5-6-7-8-12-24-14-19-20(15-24)21(19,4)17-10-9-11-18(13-17)23-27(25,26)22-16(2)3;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-4(2)5-3;;;/h9-11,13,16,19-20,22-23H,5-8,12,14-15H2,1-4H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;4-5H,1-3H3;3*1H
InChIKeyRRFOCNBIVWFHEJ-UHFFFAOYSA-N
XLogP8.76
TPSA102.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.22
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen?
The IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen (CID 160705926) is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen.
What is the SMILES notation for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen?
The canonical SMILES for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen is CCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)NC(C)C)c1.CNC(C)C.[H][H].[H][H].[H][H].
What is the InChIKey of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen?
The InChIKey is RRFOCNBIVWFHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S.C18H28N2.C4H11N.3H2/c1-5-6-7-8-12-24-14-19-20(15-24)21(19,4)17-10-9-11-18(13-17)23-27(25,26)22-16(2)3;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-4(2)5-3;;;/h9-11,13,16,19-20,22-23H,5-8,12,14-15H2,1-4H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;4-5H,1-3H3;3*1H.
What are the key properties of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen?
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen has a molecular weight of 745.22 g/mol, XLogP of 8.76, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen is sourced from PubChem (CID 160705926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).