2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol

C13H20BrNO2 — CID 104864038

IUPAC2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
SMILESC[C@H](O)c1ccc(N(C)C(C)(C)CO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-9(17)10-5-6-12(11(14)7-10)15(4)13(2,3)8-16/h5-7,9,16-17H,8H2,1-4H3/t9-/m0/s1
InChIKeyTZLWIHKCFPANIH-VIFPVBQESA-N
MW302.21 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol

2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol (PubChem CID 104864038) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
PubChem CID104864038
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
SMILESC[C@H](O)c1ccc(N(C)C(C)(C)CO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-9(17)10-5-6-12(11(14)7-10)15(4)13(2,3)8-16/h5-7,9,16-17H,8H2,1-4H3/t9-/m0/s1
InChIKeyTZLWIHKCFPANIH-VIFPVBQESA-N
XLogP2.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.71
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

1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol
CID 114062856
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 78955161

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol?
The IUPAC name of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol (CID 104864038) is 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol is C[C@H](O)c1ccc(N(C)C(C)(C)CO)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol?
The InChIKey is TZLWIHKCFPANIH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(17)10-5-6-12(11(14)7-10)15(4)13(2,3)8-16/h5-7,9,16-17H,8H2,1-4H3/t9-/m0/s1.
What are the key properties of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol?
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol is sourced from PubChem (CID 104864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).