(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol

C13H20BrNO — CID 63370802

IUPAC(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
SMILESCCN(c1ccc([C@@H](C)O)cc1Br)C(C)C
InChIInChI=1S/C13H20BrNO/c1-5-15(9(2)3)13-7-6-11(10(4)16)8-12(13)14/h6-10,16H,5H2,1-4H3/t10-/m1/s1
InChIKeyRPVOMTFAWRNDFY-SNVBAGLBSA-N
MW286.21 g/mol
LogP3.74
Rot. Bonds4

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

(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol (PubChem CID 63370802) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
PubChem CID63370802
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
SMILESCCN(c1ccc([C@@H](C)O)cc1Br)C(C)C
InChIInChI=1S/C13H20BrNO/c1-5-15(9(2)3)13-7-6-11(10(4)16)8-12(13)14/h6-10,16H,5H2,1-4H3/t10-/m1/s1
InChIKeyRPVOMTFAWRNDFY-SNVBAGLBSA-N
XLogP3.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.74
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

(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
CID 63540623
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
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
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 78944645

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol (CID 63370802) is (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol is CCN(c1ccc([C@@H](C)O)cc1Br)C(C)C.
What is the InChIKey of (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol?
The InChIKey is RPVOMTFAWRNDFY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-5-15(9(2)3)13-7-6-11(10(4)16)8-12(13)14/h6-10,16H,5H2,1-4H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol?
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol has a molecular weight of 286.21 g/mol, XLogP of 3.74, 4 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-[ethyl(propan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 63370802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).