1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride

C8H14Cl2N2O3 — CID 139769684

IUPAC1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
SMILESCl.Cl.NCC(CN)OC(=O)c1ccco1
InChIInChI=1S/C8H12N2O3.2ClH/c9-4-6(5-10)13-8(11)7-2-1-3-12-7;;/h1-3,6H,4-5,9-10H2;2*1H
InChIKeyOOGJACVGOHOYGR-UHFFFAOYSA-N
MW257.12 g/mol
LogP0.57
Rot. Bonds4

About 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride

1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride (PubChem CID 139769684) has the molecular formula C8H14Cl2N2O3 and a molecular weight of 257.12 g/mol. Its IUPAC name is 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Name1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
PubChem CID139769684
Molecular FormulaC8H14Cl2N2O3
Molecular Weight257.12 g/mol
Exact Mass256.04
IUPAC Name1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
SMILESCl.Cl.NCC(CN)OC(=O)c1ccco1
InChIInChI=1S/C8H12N2O3.2ClH/c9-4-6(5-10)13-8(11)7-2-1-3-12-7;;/h1-3,6H,4-5,9-10H2;2*1H
InChIKeyOOGJACVGOHOYGR-UHFFFAOYSA-N
XLogP0.57
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride 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

methane;propan-2-yl furan-2-carboxylate
CID 157166715
bromomethyl furan-2-carboxylate
CID 54363056
(1-phenoxy-3-pyrrolidin-1-ylpropan-2-yl) furan-2-carboxylate;hydrochloride
CID 117068713
1-chloropentyl furan-2-carboxylate
CID 174368283
[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 54238781
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[5-(furan-2-carbonyloxymethyl)-3-pyridinyl]methyl furan-2-carboxylate
CID 4534837
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
6-chlorohexyl furan-2-carboxylate
CID 91704997
[(1R,3R)-2,2-dichloro-3-(furan-2-carbonyloxymethyl)cyclopropyl]methyl furan-2-carboxylate
CID 1183207

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride?
The IUPAC name of 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride (CID 139769684) is 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride.
What is the SMILES notation for 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride?
The canonical SMILES for 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride is Cl.Cl.NCC(CN)OC(=O)c1ccco1.
What is the InChIKey of 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride?
The InChIKey is OOGJACVGOHOYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.2ClH/c9-4-6(5-10)13-8(11)7-2-1-3-12-7;;/h1-3,6H,4-5,9-10H2;2*1H.
What are the key properties of 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride?
1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride has a molecular weight of 257.12 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride is sourced from PubChem (CID 139769684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).