(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol

C17H28BrNO — CID 79483552

IUPAC(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CC(C)C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C17H28BrNO/c1-6-15(7-2)19(11-12(3)4)17-9-8-14(13(5)20)10-16(17)18/h8-10,12-13,15,20H,6-7,11H2,1-5H3/t13-/m1/s1
InChIKeyDKPSQYGMBKLTIG-CYBMUJFWSA-N
MW342.32 g/mol
LogP5.15
Rot. Bonds7

About (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol

(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol (PubChem CID 79483552) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
PubChem CID79483552
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CC(C)C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C17H28BrNO/c1-6-15(7-2)19(11-12(3)4)17-9-8-14(13(5)20)10-16(17)18/h8-10,12-13,15,20H,6-7,11H2,1-5H3/t13-/m1/s1
InChIKeyDKPSQYGMBKLTIG-CYBMUJFWSA-N
XLogP5.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
[4-bromo-2-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 79483470
1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
CID 63540623
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol (CID 79483552) is (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol is CCC(CC)N(CC(C)C)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol?
The InChIKey is DKPSQYGMBKLTIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-6-15(7-2)19(11-12(3)4)17-9-8-14(13(5)20)10-16(17)18/h8-10,12-13,15,20H,6-7,11H2,1-5H3/t13-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol?
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol has a molecular weight of 342.32 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol is sourced from PubChem (CID 79483552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).