(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane

C15H21NO — CID 101450568

IUPAC(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane
SMILESCCCCOc1ccc(N2CC[C@H]3C[C@H]32)cc1
InChIInChI=1S/C15H21NO/c1-2-3-10-17-14-6-4-13(5-7-14)16-9-8-12-11-15(12)16/h4-7,12,15H,2-3,8-11H2,1H3/t12-,15+/m0/s1
InChIKeyAWXMQCXCCXODKJ-SWLSCSKDSA-N
MW231.34 g/mol
LogP3.46
Rot. Bonds5

About (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane

(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane (PubChem CID 101450568) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane
PubChem CID101450568
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane
SMILESCCCCOc1ccc(N2CC[C@H]3C[C@H]32)cc1
InChIInChI=1S/C15H21NO/c1-2-3-10-17-14-6-4-13(5-7-14)16-9-8-12-11-15(12)16/h4-7,12,15H,2-3,8-11H2,1H3/t12-,15+/m0/s1
InChIKeyAWXMQCXCCXODKJ-SWLSCSKDSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane (CID 101450568) is (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane is CCCCOc1ccc(N2CC[C@H]3C[C@H]32)cc1.
What is the InChIKey of (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane?
The InChIKey is AWXMQCXCCXODKJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-3-10-17-14-6-4-13(5-7-14)16-9-8-12-11-15(12)16/h4-7,12,15H,2-3,8-11H2,1H3/t12-,15+/m0/s1.
What are the key properties of (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane?
(1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane has a molecular weight of 231.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(4-butoxyphenyl)-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 101450568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).