methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate

C16H21NO3 — CID 43494618

IUPACmethyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
SMILESCCCCc1oc2ccccc2c1CNCC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-8-15-13(10-17-11-16(18)19-2)12-7-5-6-9-14(12)20-15/h5-7,9,17H,3-4,8,10-11H2,1-2H3
InChIKeyQRCRXQWCKZLZHV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.04
Rot. Bonds7

About methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate

methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate (PubChem CID 43494618) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
PubChem CID43494618
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
SMILESCCCCc1oc2ccccc2c1CNCC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-8-15-13(10-17-11-16(18)19-2)12-7-5-6-9-14(12)20-15/h5-7,9,17H,3-4,8,10-11H2,1-2H3
InChIKeyQRCRXQWCKZLZHV-UHFFFAOYSA-N
XLogP3.04
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43392217
3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731518
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982938
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylpentan-3-amine
CID 106328362
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 63001648
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295422
N-[(2-butyl-1-benzofuran-3-yl)methyl]butan-2-amine
CID 43392136
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779
4-[2-(2-butyl-1-benzofuran-3-yl)ethyl]phenol
CID 23445648
N-[(2-ethyl-1-benzofuran-3-yl)methyl]pentan-1-amine
CID 43226064
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate?
The IUPAC name of methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate (CID 43494618) is methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate?
The canonical SMILES for methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate is CCCCc1oc2ccccc2c1CNCC(=O)OC.
What is the InChIKey of methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate?
The InChIKey is QRCRXQWCKZLZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-8-15-13(10-17-11-16(18)19-2)12-7-5-6-9-14(12)20-15/h5-7,9,17H,3-4,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate?
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate has a molecular weight of 275.35 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate is sourced from PubChem (CID 43494618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).