1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol

C14H22BrNO2 — CID 112620164

IUPAC1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
SMILESCCNCc1cc(Br)cc(C)c1OCC(O)CC
InChIInChI=1S/C14H22BrNO2/c1-4-13(17)9-18-14-10(3)6-12(15)7-11(14)8-16-5-2/h6-7,13,16-17H,4-5,8-9H2,1-3H3
InChIKeyCPDBHXVSZXVEAW-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol

1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol (PubChem CID 112620164) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
PubChem CID112620164
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
SMILESCCNCc1cc(Br)cc(C)c1OCC(O)CC
InChIInChI=1S/C14H22BrNO2/c1-4-13(17)9-18-14-10(3)6-12(15)7-11(14)8-16-5-2/h6-7,13,16-17H,4-5,8-9H2,1-3H3
InChIKeyCPDBHXVSZXVEAW-UHFFFAOYSA-N
XLogP3.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol with MolForge

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Related Compounds

1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 115961499
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-methylphenyl]methyl]ethanamine
CID 103032918
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
CID 112620249
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[[5-bromo-2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796493
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol?
The IUPAC name of 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol (CID 112620164) is 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol is CCNCc1cc(Br)cc(C)c1OCC(O)CC.
What is the InChIKey of 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol?
The InChIKey is CPDBHXVSZXVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-13(17)9-18-14-10(3)6-12(15)7-11(14)8-16-5-2/h6-7,13,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol?
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol is sourced from PubChem (CID 112620164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).