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

C15H22BrNO2 — CID 63711363

IUPAC1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3
InChIKeyIJDGPEGZGAYQFU-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.37
Rot. Bonds4

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

1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol (PubChem CID 63711363) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
PubChem CID63711363
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3
InChIKeyIJDGPEGZGAYQFU-UHFFFAOYSA-N
XLogP3.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.37
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-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
(1R)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]ethanol
CID 78941209
1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol
CID 82741897
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 78948266
(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
CID 79319971
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
1-[4-[cyclohexylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 61446052
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]propan-1-ol
CID 112678972

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol (CID 63711363) is 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)CC2CCCOC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol?
The InChIKey is IJDGPEGZGAYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol?
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol has a molecular weight of 328.25 g/mol, XLogP of 3.37, 4 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(oxan-3-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 63711363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).