2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid

C9H19N2O3+ — CID 18516276

IUPAC2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid
SMILESNCCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C9H18N2O3/c10-2-1-3-11(8-9(12)13)4-6-14-7-5-11/h1-8,10H2/p+1
InChIKeyAPJRIETYXVWLPI-UHFFFAOYSA-O
MW203.26 g/mol
LogP-0.73
Rot. Bonds5

About 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid

2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid (PubChem CID 18516276) has the molecular formula C9H19N2O3+ and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid
PubChem CID18516276
Molecular FormulaC9H19N2O3+
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid
SMILESNCCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C9H18N2O3/c10-2-1-3-11(8-9(12)13)4-6-14-7-5-11/h1-8,10H2/p+1
InChIKeyAPJRIETYXVWLPI-UHFFFAOYSA-O
XLogP-0.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid?
The IUPAC name of 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid (CID 18516276) is 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid?
The canonical SMILES for 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid is NCCC[N+]1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid?
The InChIKey is APJRIETYXVWLPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O3/c10-2-1-3-11(8-9(12)13)4-6-14-7-5-11/h1-8,10H2/p+1.
What are the key properties of 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid?
2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid has a molecular weight of 203.26 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)morpholin-4-ium-4-yl]acetic acid is sourced from PubChem (CID 18516276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).