[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium

C16H26NO+ — CID 6937612

IUPAC[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
SMILESCC1(C)C[C@H]([C@@H](CC[NH3+])c2ccccc2)CCO1
InChIInChI=1S/C16H25NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-12,17H2,1-2H3/p+1/t14-,15+/m1/s1
InChIKeyPKJTUAABUQKSKU-CABCVRRESA-O
MW248.39 g/mol
LogP2.61
Rot. Bonds4

About [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium (PubChem CID 6937612) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
PubChem CID6937612
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
SMILESCC1(C)C[C@H]([C@@H](CC[NH3+])c2ccccc2)CCO1
InChIInChI=1S/C16H25NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-12,17H2,1-2H3/p+1/t14-,15+/m1/s1
InChIKeyPKJTUAABUQKSKU-CABCVRRESA-O
XLogP2.61
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium?
The IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium (CID 6937612) is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium.
What is the SMILES notation for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium?
The canonical SMILES for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium is CC1(C)C[C@H]([C@@H](CC[NH3+])c2ccccc2)CCO1.
What is the InChIKey of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium?
The InChIKey is PKJTUAABUQKSKU-CABCVRRESA-O. The full InChI is InChI=1S/C16H25NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-12,17H2,1-2H3/p+1/t14-,15+/m1/s1.
What are the key properties of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium?
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium has a molecular weight of 248.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium is sourced from PubChem (CID 6937612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).