ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate

C12H17BrN2O2 — CID 104779166

IUPACethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1ccncc1Br)C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)8-15(9(2)3)11-5-6-14-7-10(11)13/h5-7,9H,4,8H2,1-3H3
InChIKeyCISWYDQTUUCGGW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate

ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate (PubChem CID 104779166) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
PubChem CID104779166
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nameethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1ccncc1Br)C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)8-15(9(2)3)11-5-6-14-7-10(11)13/h5-7,9H,4,8H2,1-3H3
InChIKeyCISWYDQTUUCGGW-UHFFFAOYSA-N
XLogP2.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]ethanol
CID 104777752
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
ethyl 2-amino-2-(3-bromo-4-pyridinyl)acetate
CID 121230185
ethyl 2-[propan-2-yl(pyridazin-3-yl)amino]acetate
CID 114998997
ethyl 2-[(5-fluoropyrimidin-2-yl)-propan-2-ylamino]acetate
CID 104606558
ethyl 2-[propan-2-yl(pyridin-4-ylmethyl)amino]acetate
CID 62026995
2-[(3-bromo-4-pyridinyl)-ethylamino]-N,N-dimethylacetamide
CID 104778072
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
CID 81244428
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
ethyl 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]acetate
CID 62958002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate (CID 104779166) is ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate is CCOC(=O)CN(c1ccncc1Br)C(C)C.
What is the InChIKey of ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate?
The InChIKey is CISWYDQTUUCGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-17-12(16)8-15(9(2)3)11-5-6-14-7-10(11)13/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate?
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate has a molecular weight of 301.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 104779166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).