(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane

C13H25NO — CID 159331621

IUPAC(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCCN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H25NO/c1-13(2,3)15-8-4-7-14-10-11-5-6-12(14)9-11/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyPECZRZDLEAYFGP-NEPJUHHUSA-N
MW211.35 g/mol
LogP2.68
Rot. Bonds4

About (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane

(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 159331621) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane
PubChem CID159331621
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCCN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H25NO/c1-13(2,3)15-8-4-7-14-10-11-5-6-12(14)9-11/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyPECZRZDLEAYFGP-NEPJUHHUSA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-8-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 18342666
2-(3-Methoxypropyl)-2-azabicyclo[2.2.1]heptane
CID 19854929
2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-N,N-dimethylethanamine
CID 54459534
2-(2-Methoxyethyl)-2-azabicyclo[2.2.1]heptane
CID 59286098
1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-N,N-dimethylethanamine
CID 67479553
2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]-N,N-dimethylethanamine
CID 67479554
8-Propan-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 67986660
2-(2-Propan-2-yloxyethyl)-2-azabicyclo[2.2.1]heptane
CID 68224914
(3S)-3-methyl-8-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 130224499
8-Butan-2-yl-3-ethyl-1-oxa-8-azaspiro[4.5]decane
CID 139299015
(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
CID 139364851
(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane
CID 139364914

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane (CID 159331621) is (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane is CC(C)(C)OCCCN1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is PECZRZDLEAYFGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)15-8-4-7-14-10-11-5-6-12(14)9-11/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 211.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159331621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).