ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate

C17H25NO3 — CID 64580653

IUPACethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25NO3/c1-4-20-15(19)9-6-10-18-12-14-8-5-7-13-11-17(2,3)21-16(13)14/h5,7-8,18H,4,6,9-12H2,1-3H3
InChIKeyLYLBRRUZVNZRJE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate

ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate (PubChem CID 64580653) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
PubChem CID64580653
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25NO3/c1-4-20-15(19)9-6-10-18-12-14-8-5-7-13-11-17(2,3)21-16(13)14/h5,7-8,18H,4,6,9-12H2,1-3H3
InChIKeyLYLBRRUZVNZRJE-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.83
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

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 64508823
ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
CID 64507465
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine
CID 64508814
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115641542
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]ethyl]thiophene-2-carboxamide
CID 119137508
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate (CID 64580653) is ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cccc2c1OC(C)(C)C2.
What is the InChIKey of ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate?
The InChIKey is LYLBRRUZVNZRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-20-15(19)9-6-10-18-12-14-8-5-7-13-11-17(2,3)21-16(13)14/h5,7-8,18H,4,6,9-12H2,1-3H3.
What are the key properties of ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate?
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate has a molecular weight of 291.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate is sourced from PubChem (CID 64580653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).