ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate

C10H15NO3 — CID 591699

IUPACethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1CN
InChIInChI=1S/C10H15NO3/c1-4-13-10(12)9-7(3)14-6(2)8(9)5-11/h4-5,11H2,1-3H3
InChIKeyXHYYUBFCPNTODV-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.53
Rot. Bonds3

About ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate

ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate (PubChem CID 591699) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate
PubChem CID591699
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1CN
InChIInChI=1S/C10H15NO3/c1-4-13-10(12)9-7(3)14-6(2)8(9)5-11/h4-5,11H2,1-3H3
InChIKeyXHYYUBFCPNTODV-UHFFFAOYSA-N
XLogP1.53
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Aminomethyl)-2,5-dimethyl-3-furoic acid
CID 686825
4-Aminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid hydrochloride
CID 2950061
2,5-Dimethylfuran-3,4-dicarboxamide
CID 650496
Ethyl 5-amino-4-carbamoyl-2-methylfuran-3-carboxylate
CID 4962479
Diethyl 2-amino-5-methylfuran-3,4-dicarboxylate
CID 2463159
Ethyl 4-acetyl-2-amino-5-methyl-3-furoate
CID 1583324
Methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate hydrochloride
CID 43810610
Ethyl 2-(aminomethyl)furan-3-carboxylate hydrochloride
CID 165891929
Ethyl 2,4,5-trimethylfuran-3-carboxylate
CID 12346982
Methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate
CID 25312740
5-Methyl-4-propan-2-yl-2-(trifluoromethyl)furan-3-carboxamide
CID 140199954
Ethyl 4-[(carbamoylamino)methyl]-2,5-dimethylfuran-3-carboxylate
CID 2989301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate (CID 591699) is ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(C)c1CN.
What is the InChIKey of ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate?
The InChIKey is XHYYUBFCPNTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-13-10(12)9-7(3)14-6(2)8(9)5-11/h4-5,11H2,1-3H3.
What are the key properties of ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate?
ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 591699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).