1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol

C13H19BrClNO2 — CID 138016345

IUPAC1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCC(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO2/c1-12(2,17)7-16-8-13(3,18)10-5-4-9(14)6-11(10)15/h4-6,16-18H,7-8H2,1-3H3
InChIKeyGLEXOPSFBAIIPA-UHFFFAOYSA-N
MW336.66 g/mol
LogP2.67
Rot. Bonds5

About 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol

1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol (PubChem CID 138016345) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol
PubChem CID138016345
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCC(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO2/c1-12(2,17)7-16-8-13(3,18)10-5-4-9(14)6-11(10)15/h4-6,16-18H,7-8H2,1-3H3
InChIKeyGLEXOPSFBAIIPA-UHFFFAOYSA-N
XLogP2.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-bromo-2-chlorophenyl)propan-2-ol
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1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
2-(4-bromo-2-chlorophenyl)-4-cyclopentylbutan-2-ol
CID 114191784
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1-(4-bromo-2-chlorophenyl)-1-cyclopropylethanol
CID 82779522

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol (CID 138016345) is 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol is CC(C)(O)CNCC(C)(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol?
The InChIKey is GLEXOPSFBAIIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-12(2,17)7-16-8-13(3,18)10-5-4-9(14)6-11(10)15/h4-6,16-18H,7-8H2,1-3H3.
What are the key properties of 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol?
1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol has a molecular weight of 336.66 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 138016345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).