1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol

C16H27BrN2O2 — CID 62640849

IUPAC1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
SMILESCc1ccc(OCC(O)CNCCN(C)C(C)C)c(Br)c1
InChIInChI=1S/C16H27BrN2O2/c1-12(2)19(4)8-7-18-10-14(20)11-21-16-6-5-13(3)9-15(16)17/h5-6,9,12,14,18,20H,7-8,10-11H2,1-4H3
InChIKeyAHBZWORUBSZRJA-UHFFFAOYSA-N
MW359.31 g/mol
LogP2.43
Rot. Bonds9

About 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol

1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol (PubChem CID 62640849) has the molecular formula C16H27BrN2O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
PubChem CID62640849
Molecular FormulaC16H27BrN2O2
Molecular Weight359.31 g/mol
Exact Mass358.13
IUPAC Name1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
SMILESCc1ccc(OCC(O)CNCCN(C)C(C)C)c(Br)c1
InChIInChI=1S/C16H27BrN2O2/c1-12(2)19(4)8-7-18-10-14(20)11-21-16-6-5-13(3)9-15(16)17/h5-6,9,12,14,18,20H,7-8,10-11H2,1-4H3
InChIKeyAHBZWORUBSZRJA-UHFFFAOYSA-N
XLogP2.43
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
1-(4-chloro-3-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62639947
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338
1-(2-bromo-4-methylphenoxy)-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]propan-2-ol
CID 106371950
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol (CID 62640849) is 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol is Cc1ccc(OCC(O)CNCCN(C)C(C)C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol?
The InChIKey is AHBZWORUBSZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2/c1-12(2)19(4)8-7-18-10-14(20)11-21-16-6-5-13(3)9-15(16)17/h5-6,9,12,14,18,20H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol?
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol has a molecular weight of 359.31 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol is sourced from PubChem (CID 62640849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).