methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate

C16H17NO4 — CID 104585759

IUPACmethyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CCOc3ccccc32)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)11-8-12(21-10-11)9-17-14-6-7-20-15-5-3-2-4-13(14)15/h2-5,8,10,14,17H,6-7,9H2,1H3
InChIKeyDTPIDYMHLJNISX-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.68
Rot. Bonds4

About methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate

methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate (PubChem CID 104585759) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate
PubChem CID104585759
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CCOc3ccccc32)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)11-8-12(21-10-11)9-17-14-6-7-20-15-5-3-2-4-13(14)15/h2-5,8,10,14,17H,6-7,9H2,1H3
InChIKeyDTPIDYMHLJNISX-UHFFFAOYSA-N
XLogP2.68
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608081
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43786832
methyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]furan-3-carboxylate
CID 104586345
2-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-4-methoxyphenol
CID 43723819
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
CID 103250046
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
5-(aminomethyl)-N-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]furan-3-carboxamide
CID 129399359
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
4-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-2,6-difluorophenol
CID 79831854
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate (CID 104585759) is methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNC2CCOc3ccccc32)c1.
What is the InChIKey of methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate?
The InChIKey is DTPIDYMHLJNISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-16(18)11-8-12(21-10-11)9-17-14-6-7-20-15-5-3-2-4-13(14)15/h2-5,8,10,14,17H,6-7,9H2,1H3.
What are the key properties of methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).