methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate

C14H20N2O3 — CID 61305536

IUPACmethyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC(C)C1CCCO1
InChIInChI=1S/C14H20N2O3/c1-9(13-4-3-7-19-13)16-12-6-5-10(15)8-11(12)14(17)18-2/h5-6,8-9,13,16H,3-4,7,15H2,1-2H3
InChIKeyLCHHTAUBOUIWFO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.03
Rot. Bonds4

About methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate

methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate (PubChem CID 61305536) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
PubChem CID61305536
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC(C)C1CCCO1
InChIInChI=1S/C14H20N2O3/c1-9(13-4-3-7-19-13)16-12-6-5-10(15)8-11(12)14(17)18-2/h5-6,8-9,13,16H,3-4,7,15H2,1-2H3
InChIKeyLCHHTAUBOUIWFO-UHFFFAOYSA-N
XLogP2.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
5-amino-2-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533754
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 5-amino-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylate
CID 114405472
methyl 5-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]thiophene-2-carboxylate
CID 35252676
5-amino-2-(1-cyclohexylethylamino)benzoic acid
CID 62407430
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
ethyl 2-amino-5-[1-(oxolan-2-yl)ethylamino]benzoate
CID 61305535
2-(4-aminophenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 43533745
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
5-amino-2-[[(2R)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 100641884
4-amino-N-ethyl-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 63361049

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate (CID 61305536) is methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate is COC(=O)c1cc(N)ccc1NC(C)C1CCCO1.
What is the InChIKey of methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The InChIKey is LCHHTAUBOUIWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(13-4-3-7-19-13)16-12-6-5-10(15)8-11(12)14(17)18-2/h5-6,8-9,13,16H,3-4,7,15H2,1-2H3.
What are the key properties of methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate is sourced from PubChem (CID 61305536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).