(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine

C13H23NO — CID 142810454

IUPAC(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine
SMILESCC[C@@H](N)C1=CC(C(C)(C)C)=CCCO1
InChIInChI=1S/C13H23NO/c1-5-11(14)12-9-10(13(2,3)4)7-6-8-15-12/h7,9,11H,5-6,8,14H2,1-4H3/t11-/m1/s1
InChIKeyXKOBVIGNPRQEAT-LLVKDONJSA-N
MW209.33 g/mol
LogP3.00
Rot. Bonds2

About (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine

(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine (PubChem CID 142810454) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine
PubChem CID142810454
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine
SMILESCC[C@@H](N)C1=CC(C(C)(C)C)=CCCO1
InChIInChI=1S/C13H23NO/c1-5-11(14)12-9-10(13(2,3)4)7-6-8-15-12/h7,9,11H,5-6,8,14H2,1-4H3/t11-/m1/s1
InChIKeyXKOBVIGNPRQEAT-LLVKDONJSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine 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 (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine?
The IUPAC name of (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine (CID 142810454) is (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine.
What is the SMILES notation for (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine?
The canonical SMILES for (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine is CC[C@@H](N)C1=CC(C(C)(C)C)=CCCO1.
What is the InChIKey of (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine?
The InChIKey is XKOBVIGNPRQEAT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-11(14)12-9-10(13(2,3)4)7-6-8-15-12/h7,9,11H,5-6,8,14H2,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine?
(1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-tert-butyl-2,3-dihydrooxepin-7-yl)propan-1-amine is sourced from PubChem (CID 142810454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).