[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol

C19H30BrNO3 — CID 123816884

IUPAC[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)NC1CC(Oc2ccc(C(C)(C)C)cc2Br)C1
InChIInChI=1S/C19H30BrNO3/c1-18(2,3)12-7-8-16(15(20)9-12)23-14-10-13(11-14)21-17(22)24-19(4,5)6/h7-9,13-14,17,21-22H,10-11H2,1-6H3
InChIKeyQKFZORNBFWOSIH-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.34
Rot. Bonds5

About [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol

[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 123816884) has the molecular formula C19H30BrNO3 and a molecular weight of 400.36 g/mol. Its IUPAC name is [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID123816884
Molecular FormulaC19H30BrNO3
Molecular Weight400.36 g/mol
Exact Mass399.14
IUPAC Name[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)NC1CC(Oc2ccc(C(C)(C)C)cc2Br)C1
InChIInChI=1S/C19H30BrNO3/c1-18(2,3)12-7-8-16(15(20)9-12)23-14-10-13(11-14)21-17(22)24-19(4,5)6/h7-9,13-14,17,21-22H,10-11H2,1-6H3
InChIKeyQKFZORNBFWOSIH-UHFFFAOYSA-N
XLogP4.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol (CID 123816884) is [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)NC1CC(Oc2ccc(C(C)(C)C)cc2Br)C1.
What is the InChIKey of [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is QKFZORNBFWOSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrNO3/c1-18(2,3)12-7-8-16(15(20)9-12)23-14-10-13(11-14)21-17(22)24-19(4,5)6/h7-9,13-14,17,21-22H,10-11H2,1-6H3.
What are the key properties of [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
[[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 400.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-bromo-4-tert-butylphenoxy)cyclobutyl]amino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 123816884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).