methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate

C15H23N3O3 — CID 114401093

IUPACmethyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
SMILESCCN1CCOC(CNc2ccc(C(=O)OC)cc2N)C1
InChIInChI=1S/C15H23N3O3/c1-3-18-6-7-21-12(10-18)9-17-14-5-4-11(8-13(14)16)15(19)20-2/h4-5,8,12,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyDLTBVHVNJDAOJC-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.19
Rot. Bonds5

About methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate

methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate (PubChem CID 114401093) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
PubChem CID114401093
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
SMILESCCN1CCOC(CNc2ccc(C(=O)OC)cc2N)C1
InChIInChI=1S/C15H23N3O3/c1-3-18-6-7-21-12(10-18)9-17-14-5-4-11(8-13(14)16)15(19)20-2/h4-5,8,12,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyDLTBVHVNJDAOJC-UHFFFAOYSA-N
XLogP1.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138
(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate
CID 79182900
4-[(4-ethylmorpholin-2-yl)methylamino]benzamide
CID 79166709
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
5-amino-6-[(4-ethylmorpholin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 114401101
3-amino-4-bromo-N-[(4-ethylmorpholin-2-yl)methyl]benzamide
CID 114398949
4-N-[(4-ethylmorpholin-2-yl)methyl]pyridine-3,4-diamine
CID 114399235
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
2-[(4-ethylmorpholin-2-yl)methylamino]-4-methylbenzoic acid
CID 114400372
4-chloro-2-[(4-ethylmorpholin-2-yl)methylamino]benzoic acid
CID 114401232
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate (CID 114401093) is methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate is CCN1CCOC(CNc2ccc(C(=O)OC)cc2N)C1.
What is the InChIKey of methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate?
The InChIKey is DLTBVHVNJDAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-18-6-7-21-12(10-18)9-17-14-5-4-11(8-13(14)16)15(19)20-2/h4-5,8,12,17H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate?
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate is sourced from PubChem (CID 114401093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).