2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid

C13H18BrN3O3 — CID 120965260

IUPAC2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(c2ccncc2Br)CCO1
InChIInChI=1S/C13H18BrN3O3/c1-16(9-13(18)19)7-10-8-17(4-5-20-10)12-2-3-15-6-11(12)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyQRWVUTUNUAKPMN-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.07
Rot. Bonds5

About 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 120965260) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID120965260
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(c2ccncc2Br)CCO1
InChIInChI=1S/C13H18BrN3O3/c1-16(9-13(18)19)7-10-8-17(4-5-20-10)12-2-3-15-6-11(12)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyQRWVUTUNUAKPMN-UHFFFAOYSA-N
XLogP1.07
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid (CID 120965260) is 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(c2ccncc2Br)CCO1.
What is the InChIKey of 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is QRWVUTUNUAKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-16(9-13(18)19)7-10-8-17(4-5-20-10)12-2-3-15-6-11(12)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromo-4-pyridinyl)morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 120965260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).