3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride

C16H20ClNO4 — CID 17212789

IUPAC3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCC(C)(CO)NCc1ccc(-c2cccc(C(=O)O)c2)o1.Cl
InChIInChI=1S/C16H19NO4.ClH/c1-16(2,10-18)17-9-13-6-7-14(21-13)11-4-3-5-12(8-11)15(19)20;/h3-8,17-18H,9-10H2,1-2H3,(H,19,20);1H
InChIKeyWKHNJDJTCRRJTP-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.93
Rot. Bonds6

About 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride

3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212789) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212789
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCC(C)(CO)NCc1ccc(-c2cccc(C(=O)O)c2)o1.Cl
InChIInChI=1S/C16H19NO4.ClH/c1-16(2,10-18)17-9-13-6-7-14(21-13)11-4-3-5-12(8-11)15(19)20;/h3-8,17-18H,9-10H2,1-2H3,(H,19,20);1H
InChIKeyWKHNJDJTCRRJTP-UHFFFAOYSA-N
XLogP2.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
2-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056402
3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212837
3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212879
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
2-[(5-aminofuran-2-yl)methylamino]-2-methylpropan-1-ol
CID 82344574
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331166
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212789) is 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride is CC(C)(CO)NCc1ccc(-c2cccc(C(=O)O)c2)o1.Cl.
What is the InChIKey of 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is WKHNJDJTCRRJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4.ClH/c1-16(2,10-18)17-9-13-6-7-14(21-13)11-4-3-5-12(8-11)15(19)20;/h3-8,17-18H,9-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 325.79 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).