(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C13H19NO2 — CID 94985824

IUPAC(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2
InChIInChI=1S/C13H19NO2/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12/h3-4,7-8,11,13,15H,5-6,14H2,1-2H3/t11-,13+/m1/s1
InChIKeyIWSPSJWDEPDMDH-YPMHNXCESA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds1

About (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 94985824) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID94985824
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2
InChIInChI=1S/C13H19NO2/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12/h3-4,7-8,11,13,15H,5-6,14H2,1-2H3/t11-,13+/m1/s1
InChIKeyIWSPSJWDEPDMDH-YPMHNXCESA-N
XLogP1.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol with MolForge

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Related Compounds

4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75366060
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82243150
N-methyl-2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 82086564
4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
CID 71695515
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine
CID 82246436
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
4-amino-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75464999
3-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 82188114
4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide
CID 170392249
2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide
CID 110478850

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 94985824) is (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2.
What is the InChIKey of (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is IWSPSJWDEPDMDH-YPMHNXCESA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12/h3-4,7-8,11,13,15H,5-6,14H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 221.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 94985824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).