ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate

C16H22ClNO3 — CID 104546100

IUPACethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22ClNO3/c1-3-20-15(19)7-10(2)6-14(18)13-9-12(17)8-11-4-5-21-16(11)13/h8-10,14H,3-7,18H2,1-2H3
InChIKeyGAYWHBLKSIDYPF-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.25
Rot. Bonds6

About ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate

ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate (PubChem CID 104546100) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate
PubChem CID104546100
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22ClNO3/c1-3-20-15(19)7-10(2)6-14(18)13-9-12(17)8-11-4-5-21-16(11)13/h8-10,14H,3-7,18H2,1-2H3
InChIKeyGAYWHBLKSIDYPF-UHFFFAOYSA-N
XLogP3.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 104545220
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-chlorophenyl)ethanamine
CID 104545138
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 104545305
ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
CID 62935187
ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
CID 105349620
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
(2S)-2-amino-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 130617223
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate?
The IUPAC name of ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate (CID 104546100) is ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate is CCOC(=O)CC(C)CC(N)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate?
The InChIKey is GAYWHBLKSIDYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-20-15(19)7-10(2)6-14(18)13-9-12(17)8-11-4-5-21-16(11)13/h8-10,14H,3-7,18H2,1-2H3.
What are the key properties of ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate?
ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate has a molecular weight of 311.81 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate is sourced from PubChem (CID 104546100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).