methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate

C15H21NO3 — CID 63019188

IUPACmethyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc2c(c1)COC2
InChIInChI=1S/C15H21NO3/c1-18-15(17)5-3-2-4-14(16)11-6-7-12-9-19-10-13(12)8-11/h6-8,14H,2-5,9-10,16H2,1H3
InChIKeyPRWYGAFWKJLYJJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.45
Rot. Bonds6

About methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate

methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate (PubChem CID 63019188) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate
PubChem CID63019188
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc2c(c1)COC2
InChIInChI=1S/C15H21NO3/c1-18-15(17)5-3-2-4-14(16)11-6-7-12-9-19-10-13(12)8-11/h6-8,14H,2-5,9-10,16H2,1H3
InChIKeyPRWYGAFWKJLYJJ-UHFFFAOYSA-N
XLogP2.45
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)octan-1-amine
CID 63020921
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
CID 115820724
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
methyl 7-amino-7-phenylheptanoate
CID 139616773
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methoxyethanamine
CID 105008898
methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
CID 60860664
2-amino-2-(1,3-dihydro-2-benzofuran-5-yl)ethanol
CID 82600093
methyl 5-amino-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pentanoate
CID 60860810
1-(1,3-dihydro-2-benzofuran-5-yl)oct-7-en-1-amine
CID 107011642
methyl 5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanoate
CID 60860320
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
CID 65297326
5-amino-5-(1,3-dihydro-2-benzofuran-5-yl)-3,3-dimethylpentanoic acid
CID 63019902

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate?
The IUPAC name of methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate (CID 63019188) is methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate is COC(=O)CCCCC(N)c1ccc2c(c1)COC2.
What is the InChIKey of methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate?
The InChIKey is PRWYGAFWKJLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)5-3-2-4-14(16)11-6-7-12-9-19-10-13(12)8-11/h6-8,14H,2-5,9-10,16H2,1H3.
What are the key properties of methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate?
methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate has a molecular weight of 263.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate is sourced from PubChem (CID 63019188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).