3,5-diamino-4-morpholin-4-ylbenzoic acid

C11H15N3O3 — CID 121474247

IUPAC3,5-diamino-4-morpholin-4-ylbenzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1N1CCOCC1
InChIInChI=1S/C11H15N3O3/c12-8-5-7(11(15)16)6-9(13)10(8)14-1-3-17-4-2-14/h5-6H,1-4,12-13H2,(H,15,16)
InChIKeyNIXOJGXSYLIPRP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.39
Rot. Bonds2

About 3,5-diamino-4-morpholin-4-ylbenzoic acid

3,5-diamino-4-morpholin-4-ylbenzoic acid (PubChem CID 121474247) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3,5-diamino-4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-morpholin-4-ylbenzoic acid
PubChem CID121474247
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name3,5-diamino-4-morpholin-4-ylbenzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1N1CCOCC1
InChIInChI=1S/C11H15N3O3/c12-8-5-7(11(15)16)6-9(13)10(8)14-1-3-17-4-2-14/h5-6H,1-4,12-13H2,(H,15,16)
InChIKeyNIXOJGXSYLIPRP-UHFFFAOYSA-N
XLogP0.39
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
3-amino-5-methoxy-4-morpholin-4-ylbenzamide
CID 166624983
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385
(2S)-2-amino-2-(3,5-dichloro-4-morpholin-4-ylphenyl)acetic acid
CID 66513268
3,5-difluoro-2-morpholin-4-ylaniline
CID 81312473
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695
2-amino-1-(3-amino-4-morpholin-4-ylphenyl)ethanone
CID 170860466
8-amino-1,4-dimethyl-2,3-dihydroquinoxaline-6-carboxylic acid
CID 84686716
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
3-amino-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 103419126
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-morpholin-4-ylbenzoic acid?
The IUPAC name of 3,5-diamino-4-morpholin-4-ylbenzoic acid (CID 121474247) is 3,5-diamino-4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3,5-diamino-4-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3,5-diamino-4-morpholin-4-ylbenzoic acid is Nc1cc(C(=O)O)cc(N)c1N1CCOCC1.
What is the InChIKey of 3,5-diamino-4-morpholin-4-ylbenzoic acid?
The InChIKey is NIXOJGXSYLIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-8-5-7(11(15)16)6-9(13)10(8)14-1-3-17-4-2-14/h5-6H,1-4,12-13H2,(H,15,16).
What are the key properties of 3,5-diamino-4-morpholin-4-ylbenzoic acid?
3,5-diamino-4-morpholin-4-ylbenzoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 121474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).