methyl 3-amino-4-(3-ethoxypropylamino)benzoate

C13H20N2O3 — CID 61305858

IUPACmethyl 3-amino-4-(3-ethoxypropylamino)benzoate
SMILESCCOCCCNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O3/c1-3-18-8-4-7-15-12-6-5-10(9-11(12)14)13(16)17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGNSLTMSMAWSZMU-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-amino-4-(3-ethoxypropylamino)benzoate

methyl 3-amino-4-(3-ethoxypropylamino)benzoate (PubChem CID 61305858) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-amino-4-(3-ethoxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-ethoxypropylamino)benzoate
PubChem CID61305858
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 3-amino-4-(3-ethoxypropylamino)benzoate
SMILESCCOCCCNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O3/c1-3-18-8-4-7-15-12-6-5-10(9-11(12)14)13(16)17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGNSLTMSMAWSZMU-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
CID 28904711
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 4-amino-3-(octylamino)benzoate
CID 82796381

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-ethoxypropylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(3-ethoxypropylamino)benzoate (CID 61305858) is methyl 3-amino-4-(3-ethoxypropylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-ethoxypropylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-ethoxypropylamino)benzoate is CCOCCCNc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(3-ethoxypropylamino)benzoate?
The InChIKey is GNSLTMSMAWSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-8-4-7-15-12-6-5-10(9-11(12)14)13(16)17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(3-ethoxypropylamino)benzoate?
methyl 3-amino-4-(3-ethoxypropylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-ethoxypropylamino)benzoate is sourced from PubChem (CID 61305858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).