4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol

C14H20BrNO2 — CID 82979140

IUPAC4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N(C)CC1CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10(13-8-11(15)5-6-14(13)17)16(2)9-12-4-3-7-18-12/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3
InChIKeyWRIZDSLJHRHZDH-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.33
Rot. Bonds4

About 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol

4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol (PubChem CID 82979140) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
PubChem CID82979140
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N(C)CC1CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10(13-8-11(15)5-6-14(13)17)16(2)9-12-4-3-7-18-12/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3
InChIKeyWRIZDSLJHRHZDH-UHFFFAOYSA-N
XLogP3.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 82972442
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
2-[1-[ethyl(oxolan-2-ylmethyl)amino]ethyl]-4-methylphenol
CID 82982523
4-bromo-2-[1-[cyclopentyl(methyl)amino]ethyl]phenol
CID 82974436
4-bromo-2-[1-[cyclohexyl(methyl)amino]ethyl]phenol
CID 82974466
2-(1-aminoethyl)-5-[methyl(oxolan-2-ylmethyl)amino]phenol
CID 79603547
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
3-N-methyl-3-N-(oxolan-2-ylmethyl)butane-2,3-diamine
CID 61431543
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanol
CID 110898632
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol (CID 82979140) is 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol is CC(c1cc(Br)ccc1O)N(C)CC1CCCO1.
What is the InChIKey of 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol?
The InChIKey is WRIZDSLJHRHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(13-8-11(15)5-6-14(13)17)16(2)9-12-4-3-7-18-12/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol?
4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol is sourced from PubChem (CID 82979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).