(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol

C13H20N2O2 — CID 131977568

IUPAC(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol
SMILESCC[C@H]1OC[C@@H](O)Nc2ccc(CCN)cc21
InChIInChI=1S/C13H20N2O2/c1-2-12-10-7-9(5-6-14)3-4-11(10)15-13(16)8-17-12/h3-4,7,12-13,15-16H,2,5-6,8,14H2,1H3/t12-,13-/m1/s1
InChIKeySBTBJEWCBLDUIJ-CHWSQXEVSA-N
MW236.31 g/mol
LogP1.40
Rot. Bonds3

About (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol

(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol (PubChem CID 131977568) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol.

Molecular Properties

Compound Name(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol
PubChem CID131977568
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol
SMILESCC[C@H]1OC[C@@H](O)Nc2ccc(CCN)cc21
InChIInChI=1S/C13H20N2O2/c1-2-12-10-7-9(5-6-14)3-4-11(10)15-13(16)8-17-12/h3-4,7,12-13,15-16H,2,5-6,8,14H2,1H3/t12-,13-/m1/s1
InChIKeySBTBJEWCBLDUIJ-CHWSQXEVSA-N
XLogP1.40
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol 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 (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol?
The IUPAC name of (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol (CID 131977568) is (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol.
What is the SMILES notation for (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol?
The canonical SMILES for (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol is CC[C@H]1OC[C@@H](O)Nc2ccc(CCN)cc21.
What is the InChIKey of (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol?
The InChIKey is SBTBJEWCBLDUIJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-12-10-7-9(5-6-14)3-4-11(10)15-13(16)8-17-12/h3-4,7,12-13,15-16H,2,5-6,8,14H2,1H3/t12-,13-/m1/s1.
What are the key properties of (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol?
(2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol has a molecular weight of 236.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-7-(2-aminoethyl)-5-ethyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-ol is sourced from PubChem (CID 131977568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).