3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide

C13H19BrN2O2 — CID 106916319

IUPAC3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-9(17)10-4-5-12(11(14)8-10)16(3)7-6-13(18)15-2/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18)/t9-/m1/s1
InChIKeyWSHUFVRKZHLDLC-SECBINFHSA-N
MW315.21 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide

3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide (PubChem CID 106916319) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
PubChem CID106916319
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-9(17)10-4-5-12(11(14)8-10)16(3)7-6-13(18)15-2/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18)/t9-/m1/s1
InChIKeyWSHUFVRKZHLDLC-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

2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 55132276
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide
CID 55133240
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 55163814
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide?
The IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide (CID 106916319) is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide.
What is the SMILES notation for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide?
The canonical SMILES for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide is CNC(=O)CCN(C)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide?
The InChIKey is WSHUFVRKZHLDLC-SECBINFHSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(17)10-4-5-12(11(14)8-10)16(3)7-6-13(18)15-2/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide?
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide 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 3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide is sourced from PubChem (CID 106916319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).