2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid

C12H18N2O3 — CID 103250212

IUPAC2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
SMILESCN(CCNCc1occc1C(=O)O)C1CC1
InChIInChI=1S/C12H18N2O3/c1-14(9-2-3-9)6-5-13-8-11-10(12(15)16)4-7-17-11/h4,7,9,13H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyQBIPGWLGQSXUFE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.16
Rot. Bonds7

About 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid

2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 103250212) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
PubChem CID103250212
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
SMILESCN(CCNCc1occc1C(=O)O)C1CC1
InChIInChI=1S/C12H18N2O3/c1-14(9-2-3-9)6-5-13-8-11-10(12(15)16)4-7-17-11/h4,7,9,13H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyQBIPGWLGQSXUFE-UHFFFAOYSA-N
XLogP1.16
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[(3-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 587741
2-Piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 2921000
3-(Furan-2-ylmethylamino)-4-(3-methylbut-3-enoxy)-4-oxobutanoic acid
CID 3774232
2-Morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 806406
5-[(Diethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 1857693
5-({[(Tert-butoxy)carbonyl]amino}methyl)furan-3-carboxylic acid
CID 75478569
Methyl 2-[[benzyl(methyl)amino]methyl]furan-3-carboxylate
CID 47018644
Methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]furan-3-carboxylate
CID 47018647
Methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]furan-3-carboxylate
CID 51075351
5-Diethylaminomethyl-furan-3-carboxylic acid
CID 2317134
2-((((Tert-butoxy)carbonyl)amino)methyl)furan-3-carboxylic acid
CID 136575488
2-(Aminomethyl)furan-3-carboxylic acid hydrochloride
CID 137698659

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid (CID 103250212) is 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid is CN(CCNCc1occc1C(=O)O)C1CC1.
What is the InChIKey of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is QBIPGWLGQSXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14(9-2-3-9)6-5-13-8-11-10(12(15)16)4-7-17-11/h4,7,9,13H,2-3,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid?
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103250212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).