2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide

C13H19BrN2O2 — CID 78940265

IUPAC2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-4-16(8-13(18)15-3)12-6-5-10(9(2)17)7-11(12)14/h5-7,9,17H,4,8H2,1-3H3,(H,15,18)/t9-/m1/s1
InChIKeyLXFFOOFPRHSZRN-SECBINFHSA-N
MW315.21 g/mol
LogP2.07
Rot. Bonds5

About 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide

2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide (PubChem CID 78940265) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
PubChem CID78940265
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-4-16(8-13(18)15-3)12-6-5-10(9(2)17)7-11(12)14/h5-7,9,17H,4,8H2,1-3H3,(H,15,18)/t9-/m1/s1
InChIKeyLXFFOOFPRHSZRN-SECBINFHSA-N
XLogP2.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
2-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940251
2-[2-chloro-N-ethyl-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940268
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
CID 82969371
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 55132276
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037
2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide
CID 55133240
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide?
The IUPAC name of 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide (CID 78940265) is 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide.
What is the SMILES notation for 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide?
The canonical SMILES for 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide is CCN(CC(=O)NC)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide?
The InChIKey is LXFFOOFPRHSZRN-SECBINFHSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-16(8-13(18)15-3)12-6-5-10(9(2)17)7-11(12)14/h5-7,9,17H,4,8H2,1-3H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide?
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide has a molecular weight of 315.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide is sourced from PubChem (CID 78940265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).