(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol

C18H22BrNO — CID 63540623

IUPAC(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
SMILESCC(C)N(Cc1ccccc1)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C18H22BrNO/c1-13(2)20(12-15-7-5-4-6-8-15)18-10-9-16(14(3)21)11-17(18)19/h4-11,13-14,21H,12H2,1-3H3/t14-/m1/s1
InChIKeyBYNWWADUMOZZCV-CQSZACIVSA-N
MW348.28 g/mol
LogP4.92
Rot. Bonds5

About (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol

(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol (PubChem CID 63540623) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
PubChem CID63540623
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
SMILESCC(C)N(Cc1ccccc1)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C18H22BrNO/c1-13(2)20(12-15-7-5-4-6-8-15)18-10-9-16(14(3)21)11-17(18)19/h4-11,13-14,21H,12H2,1-3H3/t14-/m1/s1
InChIKeyBYNWWADUMOZZCV-CQSZACIVSA-N
XLogP4.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.92
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-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol (CID 63540623) is (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol is CC(C)N(Cc1ccccc1)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol?
The InChIKey is BYNWWADUMOZZCV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13(2)20(12-15-7-5-4-6-8-15)18-10-9-16(14(3)21)11-17(18)19/h4-11,13-14,21H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol?
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol has a molecular weight of 348.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol is sourced from PubChem (CID 63540623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).