(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate

C14H19BrN2O3 — CID 79182900

IUPAC(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate
SMILESCCN1CCOC(COC(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C14H19BrN2O3/c1-2-17-5-6-19-11(8-17)9-20-14(18)10-3-4-12(15)13(16)7-10/h3-4,7,11H,2,5-6,8-9,16H2,1H3
InChIKeyAOLIZCDIWILMRF-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.91
Rot. Bonds4

About (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate

(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate (PubChem CID 79182900) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate
PubChem CID79182900
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate
SMILESCCN1CCOC(COC(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C14H19BrN2O3/c1-2-17-5-6-19-11(8-17)9-20-14(18)10-3-4-12(15)13(16)7-10/h3-4,7,11H,2,5-6,8-9,16H2,1H3
InChIKeyAOLIZCDIWILMRF-UHFFFAOYSA-N
XLogP1.91
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-[(4-ethylmorpholin-2-yl)methyl]benzamide
CID 114398949
(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 79171638
(4-methylmorpholin-2-yl)methyl 4-amino-3-methylbenzoate
CID 79182728
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
CID 114401093
5-bromo-2-[(4-ethylmorpholin-2-yl)methoxy]aniline
CID 79167033
(4-benzylmorpholin-2-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 56586482
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
5-[(4-ethylmorpholin-2-yl)methoxy]-2-methylaniline
CID 114252444
2,3-dihydro-1-benzofuran-2-ylmethyl 3-amino-4-bromobenzoate
CID 66365571
3-amino-2-[(4-ethylmorpholin-2-yl)methoxy]benzamide
CID 107873410
(2S)-2-[(2-bromophenoxy)methyl]-4-ethylmorpholine
CID 97154191
(2R)-2-[(2-bromophenoxy)methyl]-4-ethylmorpholine
CID 97154192

Frequently Asked Questions

What is the IUPAC name of (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate?
The IUPAC name of (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate (CID 79182900) is (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate.
What is the SMILES notation for (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate?
The canonical SMILES for (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate is CCN1CCOC(COC(=O)c2ccc(Br)c(N)c2)C1.
What is the InChIKey of (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate?
The InChIKey is AOLIZCDIWILMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-17-5-6-19-11(8-17)9-20-14(18)10-3-4-12(15)13(16)7-10/h3-4,7,11H,2,5-6,8-9,16H2,1H3.
What are the key properties of (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate?
(4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate has a molecular weight of 343.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylmorpholin-2-yl)methyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 79182900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).