1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol

C16H26BrNO3 — CID 82860837

IUPAC1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCOc1cc(NCC(O)COC(C)CC(C)C)ccc1Br
InChIInChI=1S/C16H26BrNO3/c1-11(2)7-12(3)21-10-14(19)9-18-13-5-6-15(17)16(8-13)20-4/h5-6,8,11-12,14,18-19H,7,9-10H2,1-4H3
InChIKeyRCJRFQAEOVIAFE-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.68
Rot. Bonds9

About 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol

1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol (PubChem CID 82860837) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
PubChem CID82860837
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCOc1cc(NCC(O)COC(C)CC(C)C)ccc1Br
InChIInChI=1S/C16H26BrNO3/c1-11(2)7-12(3)21-10-14(19)9-18-13-5-6-15(17)16(8-13)20-4/h5-6,8,11-12,14,18-19H,7,9-10H2,1-4H3
InChIKeyRCJRFQAEOVIAFE-UHFFFAOYSA-N
XLogP3.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-5-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107583341
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990160
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
1-(4-bromo-3-methoxyanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 82860841
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
1-(4-bromo-2-fluoroanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60897310
1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol
CID 82868105
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107592126

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol (CID 82860837) is 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol is COc1cc(NCC(O)COC(C)CC(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The InChIKey is RCJRFQAEOVIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-11(2)7-12(3)21-10-14(19)9-18-13-5-6-15(17)16(8-13)20-4/h5-6,8,11-12,14,18-19H,7,9-10H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol has a molecular weight of 360.29 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol is sourced from PubChem (CID 82860837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).