1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol

C15H23BrN2O — CID 55163814

IUPAC1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-12(19)13-5-6-15(14(16)11-13)17(2)9-10-18-7-3-4-8-18/h5-6,11-12,19H,3-4,7-10H2,1-2H3
InChIKeyIXAXNARMHUZQIT-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol

1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol (PubChem CID 55163814) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
PubChem CID55163814
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-12(19)13-5-6-15(14(16)11-13)17(2)9-10-18-7-3-4-8-18/h5-6,11-12,19H,3-4,7-10H2,1-2H3
InChIKeyIXAXNARMHUZQIT-UHFFFAOYSA-N
XLogP3.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
CID 79319971
(1R)-1-[5-fluoro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 78941192
(1R)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]ethanol
CID 78941209
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319
2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 55132276
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol (CID 55163814) is 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)CCN2CCCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol?
The InChIKey is IXAXNARMHUZQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12(19)13-5-6-15(14(16)11-13)17(2)9-10-18-7-3-4-8-18/h5-6,11-12,19H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol?
1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol is sourced from PubChem (CID 55163814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).