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

C14H22BrNO4 — CID 106988607

IUPAC1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCNCc1ccc(OCC(O)COCCOC)c(Br)c1
InChIInChI=1S/C14H22BrNO4/c1-16-8-11-3-4-14(13(15)7-11)20-10-12(17)9-19-6-5-18-2/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3
InChIKeyFXOQWTQPWXRMGG-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.57
Rot. Bonds10

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

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106988607) has the molecular formula C14H22BrNO4 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106988607
Molecular FormulaC14H22BrNO4
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Name1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCNCc1ccc(OCC(O)COCCOC)c(Br)c1
InChIInChI=1S/C14H22BrNO4/c1-16-8-11-3-4-14(13(15)7-11)20-10-12(17)9-19-6-5-18-2/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3
InChIKeyFXOQWTQPWXRMGG-UHFFFAOYSA-N
XLogP1.57
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-propan-2-yloxypropan-2-ol
CID 63989254
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077
1-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988810
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
1-[3-chloro-2-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988840
1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 63045317
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol (CID 106988607) is 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol is CNCc1ccc(OCC(O)COCCOC)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is FXOQWTQPWXRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4/c1-16-8-11-3-4-14(13(15)7-11)20-10-12(17)9-19-6-5-18-2/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol?
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 348.24 g/mol, XLogP of 1.57, 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-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106988607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).