1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol

C14H20BrNO — CID 62912014

IUPAC1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-10(17)12-6-7-14(13(15)8-12)16(2)9-11-4-3-5-11/h6-8,10-11,17H,3-5,9H2,1-2H3
InChIKeyPLXNCNNHJCHNQS-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.74
Rot. Bonds4

About 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol

1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol (PubChem CID 62912014) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
PubChem CID62912014
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-10(17)12-6-7-14(13(15)8-12)16(2)9-11-4-3-5-11/h6-8,10-11,17H,3-5,9H2,1-2H3
InChIKeyPLXNCNNHJCHNQS-UHFFFAOYSA-N
XLogP3.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol (CID 62912014) is 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)CC2CCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol?
The InChIKey is PLXNCNNHJCHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(17)12-6-7-14(13(15)8-12)16(2)9-11-4-3-5-11/h6-8,10-11,17H,3-5,9H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol?
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol has a molecular weight of 298.22 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 1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol is sourced from PubChem (CID 62912014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).