4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

C14H20ClNO2 — CID 82247391

IUPAC4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCc1ccc(C(C)C)c2c1C(=O)C(N)CCO2.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-8(2)10-5-4-9(3)12-13(16)11(15)6-7-17-14(10)12;/h4-5,8,11H,6-7,15H2,1-3H3;1H
InChIKeyQCWYYXCFUKFQCO-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.83
Rot. Bonds1

About 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (PubChem CID 82247391) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.

Molecular Properties

Compound Name4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
PubChem CID82247391
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCc1ccc(C(C)C)c2c1C(=O)C(N)CCO2.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-8(2)10-5-4-9(3)12-13(16)11(15)6-7-17-14(10)12;/h4-5,8,11H,6-7,15H2,1-3H3;1H
InChIKeyQCWYYXCFUKFQCO-UHFFFAOYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

8-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 12621940
4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
CID 71695515
(4R)-8-methyl-3,4-dihydro-2H-chromene-4,5-diamine;hydrochloride
CID 171252405
(4R)-5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 55275271
N,8-dimethyl-5-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 61037728
bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione
CID 131720578
(4R)-8-methyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 75412145
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 103693936
(4S)-5-chloro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961328
8-chloro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 43173859
(4S)-8-fluoro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961066
2,5-dimethyl-8-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 43537284

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The IUPAC name of 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (CID 82247391) is 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.
What is the SMILES notation for 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The canonical SMILES for 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is Cc1ccc(C(C)C)c2c1C(=O)C(N)CCO2.Cl.
What is the InChIKey of 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The InChIKey is QCWYYXCFUKFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-8(2)10-5-4-9(3)12-13(16)11(15)6-7-17-14(10)12;/h4-5,8,11H,6-7,15H2,1-3H3;1H.
What are the key properties of 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is sourced from PubChem (CID 82247391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).