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

C15H24BrNO4 — CID 106988605

IUPAC1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCNCc1ccc(OCC(O)COC(C)COC)c(Br)c1
InChIInChI=1S/C15H24BrNO4/c1-11(8-19-3)20-9-13(18)10-21-15-5-4-12(7-17-2)6-14(15)16/h4-6,11,13,17-18H,7-10H2,1-3H3
InChIKeyXMHHBTGOZZYELP-UHFFFAOYSA-N
MW362.26 g/mol
LogP1.96
Rot. Bonds10

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

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106988605) has the molecular formula C15H24BrNO4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106988605
Molecular FormulaC15H24BrNO4
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCNCc1ccc(OCC(O)COC(C)COC)c(Br)c1
InChIInChI=1S/C15H24BrNO4/c1-11(8-19-3)20-9-13(18)10-21-15-5-4-12(7-17-2)6-14(15)16/h4-6,11,13,17-18H,7-10H2,1-3H3
InChIKeyXMHHBTGOZZYELP-UHFFFAOYSA-N
XLogP1.96
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63989254
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
1-[2-chloro-6-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988869
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
CID 106990875
1-[2-methoxy-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 60881863
1-[3-bromo-4-[2-(4-methoxyphenyl)ethoxy]phenyl]-N-methylmethanamine
CID 65430834
1-[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]-N-methylmethanamine
CID 63044631

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106988605) is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is CNCc1ccc(OCC(O)COC(C)COC)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is XMHHBTGOZZYELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4/c1-11(8-19-3)20-9-13(18)10-21-15-5-4-12(7-17-2)6-14(15)16/h4-6,11,13,17-18H,7-10H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 362.26 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106988605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).