4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid

C12H20N2O3 — CID 103260846

IUPAC4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)CN(C)C
InChIInChI=1S/C12H20N2O3/c1-8(7-14(3)4)13-6-10-5-11(12(15)16)17-9(10)2/h5,8,13H,6-7H2,1-4H3,(H,15,16)
InChIKeyPIHKGJYQDPFDQM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.33
Rot. Bonds6

About 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid

4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103260846) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103260846
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)CN(C)C
InChIInChI=1S/C12H20N2O3/c1-8(7-14(3)4)13-6-10-5-11(12(15)16)17-9(10)2/h5,8,13H,6-7H2,1-4H3,(H,15,16)
InChIKeyPIHKGJYQDPFDQM-UHFFFAOYSA-N
XLogP1.33
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103241334
5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103238599
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 106231910
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid (CID 103260846) is 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)CN(C)C.
What is the InChIKey of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is PIHKGJYQDPFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(7-14(3)4)13-6-10-5-11(12(15)16)17-9(10)2/h5,8,13H,6-7H2,1-4H3,(H,15,16).
What are the key properties of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103260846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).