(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol

C15H22BrNO — CID 114069882

IUPAC(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
SMILESCCN(CC1CCC1)c1ccc([C@@H](C)O)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-17(10-12-5-4-6-12)13-7-8-14(11(2)18)15(16)9-13/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m1/s1
InChIKeyURXCZUFXZVSQOO-LLVKDONJSA-N
MW312.25 g/mol
LogP4.13
Rot. Bonds5

About (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol

(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol (PubChem CID 114069882) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
PubChem CID114069882
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
SMILESCCN(CC1CCC1)c1ccc([C@@H](C)O)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-17(10-12-5-4-6-12)13-7-8-14(11(2)18)15(16)9-13/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m1/s1
InChIKeyURXCZUFXZVSQOO-LLVKDONJSA-N
XLogP4.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.13
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

1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779
3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline
CID 114060875
(1S)-1-[2-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 107399653
1-[4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 63956428
1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 114069658
5-[cyclopropylmethyl(ethyl)amino]-2-[1-(methylamino)ethyl]phenol
CID 79603652
1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
CID 114069706
[4-[cyclobutylmethyl(ethyl)amino]-2-(trifluoromethyl)phenyl]methanol
CID 107399684
(1S)-1-[2-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 63955607
(1R)-1-[2-[cyclobutylmethyl(ethyl)amino]-6-fluorophenyl]ethanol
CID 107399695
2-amino-4-[cyclobutylmethyl(ethyl)amino]benzenesulfonamide
CID 107397185
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398830

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol?
The IUPAC name of (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol (CID 114069882) is (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol?
The canonical SMILES for (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol is CCN(CC1CCC1)c1ccc([C@@H](C)O)c(Br)c1.
What is the InChIKey of (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol?
The InChIKey is URXCZUFXZVSQOO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-17(10-12-5-4-6-12)13-7-8-14(11(2)18)15(16)9-13/h7-9,11-12,18H,3-6,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol?
(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol has a molecular weight of 312.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol is sourced from PubChem (CID 114069882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).