4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

C13H18ClNO2 — CID 71695515

IUPAC4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCC(C)c1ccc2c(c1)C(=O)C(N)CCO2.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12;/h3-4,7-8,11H,5-6,14H2,1-2H3;1H
InChIKeyINRKLTYXEWTOQT-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.52
Rot. Bonds1

About 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (PubChem CID 71695515) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.

Molecular Properties

Compound Name4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
PubChem CID71695515
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCC(C)c1ccc2c(c1)C(=O)C(N)CCO2.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12;/h3-4,7-8,11H,5-6,14H2,1-2H3;1H
InChIKeyINRKLTYXEWTOQT-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 94985824
4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
CID 82247391
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82243150
4-fluoro-7-propan-2-yl-3,4-dihydro-2H-1,5λ6-benzoxathiepine 5,5-dioxide
CID 170392249
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
N-methyl-2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 82086564
3-amino-6-propan-2-yl-2,3-dihydroisoindol-1-one
CID 163815026
3-amino-6-hydroxy-2,3-dihydrochromen-4-one
CID 155195436
3-amino-6-bromo-2,3-dihydrochromen-4-one
CID 71390958
4-nitro-6-propan-2-yl-2H-chromen-3-amine
CID 176507245

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The IUPAC name of 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (CID 71695515) is 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.
What is the SMILES notation for 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The canonical SMILES for 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is CC(C)c1ccc2c(c1)C(=O)C(N)CCO2.Cl.
What is the InChIKey of 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The InChIKey is INRKLTYXEWTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-8(2)9-3-4-12-10(7-9)13(15)11(14)5-6-16-12;/h3-4,7-8,11H,5-6,14H2,1-2H3;1H.
What are the key properties of 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is sourced from PubChem (CID 71695515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).