1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol

C14H22BrNO3 — CID 63989254

IUPAC1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCNCc1ccc(OCC(O)COC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-10(2)18-8-12(17)9-19-14-5-4-11(7-16-3)6-13(14)15/h4-6,10,12,16-17H,7-9H2,1-3H3
InChIKeyLYZBHYYHKKFDPR-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.33
Rot. Bonds8

About 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63989254) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63989254
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCNCc1ccc(OCC(O)COC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-10(2)18-8-12(17)9-19-14-5-4-11(7-16-3)6-13(14)15/h4-6,10,12,16-17H,7-9H2,1-3H3
InChIKeyLYZBHYYHKKFDPR-UHFFFAOYSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988605
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988425
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177
1-[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]-N-methylmethanamine
CID 63044631
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
CID 63047238
1-[2-methoxy-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 60881863
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (CID 63989254) is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is CNCc1ccc(OCC(O)COC(C)C)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is LYZBHYYHKKFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-10(2)18-8-12(17)9-19-14-5-4-11(7-16-3)6-13(14)15/h4-6,10,12,16-17H,7-9H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63989254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).