5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid

C13H22N2O3 — CID 102994678

IUPAC5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid
SMILESCCN(CCCN(C)C)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H22N2O3/c1-4-15(9-5-8-14(2)3)10-11-6-7-12(18-11)13(16)17/h6-7H,4-5,8-10H2,1-3H3,(H,16,17)
InChIKeyXKTHOLHAWPQVBW-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.75
Rot. Bonds8

About 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid

5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 102994678) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid
PubChem CID102994678
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid
SMILESCCN(CCCN(C)C)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H22N2O3/c1-4-15(9-5-8-14(2)3)10-11-6-7-12(18-11)13(16)17/h6-7H,4-5,8-10H2,1-3H3,(H,16,17)
InChIKeyXKTHOLHAWPQVBW-UHFFFAOYSA-N
XLogP1.75
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[butyl(2-carboxyethyl)amino]methyl]furan-2-carboxylic acid
CID 82330538
5-[[3-(dimethylamino)propyl-methylamino]methyl]furan-2-carbohydrazide
CID 63726556
N'-ethyl-N,N-dimethyl-N'-[[5-[(2-methylpropylamino)methyl]furan-2-yl]methyl]propane-1,3-diamine
CID 102997637
5-[3-(dimethylamino)propyl-methylamino]furan-2-carboxylic acid
CID 63700572
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
2-[[5-(diethylaminomethyl)furan-2-carbonyl]-methylamino]-2-methylpropanoic acid
CID 62818999
2-[[5-(diethylaminomethyl)furan-2-carbonyl]amino]acetic acid
CID 43354372
1-[5-[[benzyl(butyl)amino]methyl]furan-2-yl]ethanone
CID 162741048
2-[[5-(diethylaminomethyl)furan-2-carbonyl]-propylamino]acetic acid
CID 61013161
5-(diethylaminomethyl)-N-(3-hydroxypropyl)-N-propan-2-ylfuran-2-carboxamide
CID 61040008
5-[[2-[cyclopentyl(methyl)amino]ethyl-methylamino]methyl]furan-2-carboxylic acid
CID 134714681
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid (CID 102994678) is 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid is CCN(CCCN(C)C)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is XKTHOLHAWPQVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-15(9-5-8-14(2)3)10-11-6-7-12(18-11)13(16)17/h6-7H,4-5,8-10H2,1-3H3,(H,16,17).
What are the key properties of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid?
5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 102994678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).