methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate

C16H21NO4 — CID 60781620

IUPACmethyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc2cccc(OC)c2o1)C(C)C
InChIInChI=1S/C16H21NO4/c1-10(2)14(16(18)20-4)17-9-12-8-11-6-5-7-13(19-3)15(11)21-12/h5-8,10,14,17H,9H2,1-4H3
InChIKeyRLIANUVVMNSEHX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate

methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate (PubChem CID 60781620) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
PubChem CID60781620
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc2cccc(OC)c2o1)C(C)C
InChIInChI=1S/C16H21NO4/c1-10(2)14(16(18)20-4)17-9-12-8-11-6-5-7-13(19-3)15(11)21-12/h5-8,10,14,17H,9H2,1-4H3
InChIKeyRLIANUVVMNSEHX-UHFFFAOYSA-N
XLogP2.73
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate with MolForge

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Related Compounds

3-ethyl-N-[(7-methoxy-1-benzofuran-2-yl)methyl]pentan-2-amine
CID 63843448
(2R)-2-[(7-methoxy-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 113352580
1-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutan-2-ol
CID 115630665
4-methoxy-N-[(7-methoxy-1-benzofuran-2-yl)methyl]butan-2-amine
CID 62732794
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]acetate
CID 43756848
(1R)-1-(4-fluorophenyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 39965978
N-methoxy-1-(7-methoxy-1-benzofuran-2-yl)methanamine
CID 82707164
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899996
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432802
N'-[(7-methoxy-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 19886076
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
CID 60782962
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60925397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate (CID 60781620) is methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1cc2cccc(OC)c2o1)C(C)C.
What is the InChIKey of methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is RLIANUVVMNSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)14(16(18)20-4)17-9-12-8-11-6-5-7-13(19-3)15(11)21-12/h5-8,10,14,17H,9H2,1-4H3.
What are the key properties of methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate?
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 291.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 60781620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).