[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C18H27N3O2 — CID 22141201

IUPAC[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCCCCCCN1CC2C(C1)C2(CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-13,19H2,1H3
InChIKeyBWHQCPNIRSWAOQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.93
Rot. Bonds8

About [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 22141201) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

Compound Name[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID22141201
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCCCCCCN1CC2C(C1)C2(CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-13,19H2,1H3
InChIKeyBWHQCPNIRSWAOQ-UHFFFAOYSA-N
XLogP2.93
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 91053876
3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141127
6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 22141162
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141257
3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;methanesulfonyl chloride
CID 157411743
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
1-nitro-3-octoxybenzene
CID 3442932
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823965

Frequently Asked Questions

What is the IUPAC name of [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The IUPAC name of [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 22141201) is [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.
What is the SMILES notation for [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The canonical SMILES for [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is CCCCCCN1CC2C(C1)C2(CN)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is BWHQCPNIRSWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-13,19H2,1H3.
What are the key properties of [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 317.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 22141201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).