N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine

C19H36N2 — CID 172735275

IUPACN-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
SMILESC=CCCCCN(C)C[C@@]12C[C@H](CC)N(C(C)(C)C)[C@@H]1C2
InChIInChI=1S/C19H36N2/c1-7-9-10-11-12-20(6)15-19-13-16(8-2)21(17(19)14-19)18(3,4)5/h7,16-17H,1,8-15H2,2-6H3/t16-,17+,19-/m0/s1
InChIKeyIIPZHFLXVMFRBE-SCTDSRPQSA-N
MW292.51 g/mol
LogP4.32
Rot. Bonds8

About N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine

N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine (PubChem CID 172735275) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine.

Molecular Properties

Compound NameN-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
PubChem CID172735275
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC NameN-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
SMILESC=CCCCCN(C)C[C@@]12C[C@H](CC)N(C(C)(C)C)[C@@H]1C2
InChIInChI=1S/C19H36N2/c1-7-9-10-11-12-20(6)15-19-13-16(8-2)21(17(19)14-19)18(3,4)5/h7,16-17H,1,8-15H2,2-6H3/t16-,17+,19-/m0/s1
InChIKeyIIPZHFLXVMFRBE-SCTDSRPQSA-N
XLogP4.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The IUPAC name of N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine (CID 172735275) is N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine.
What is the SMILES notation for N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The canonical SMILES for N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine is C=CCCCCN(C)C[C@@]12C[C@H](CC)N(C(C)(C)C)[C@@H]1C2.
What is the InChIKey of N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The InChIKey is IIPZHFLXVMFRBE-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H36N2/c1-7-9-10-11-12-20(6)15-19-13-16(8-2)21(17(19)14-19)18(3,4)5/h7,16-17H,1,8-15H2,2-6H3/t16-,17+,19-/m0/s1.
What are the key properties of N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine has a molecular weight of 292.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,5R)-2-tert-butyl-3-ethyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine is sourced from PubChem (CID 172735275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).