2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride

C16H28ClNO2 — CID 19734727

IUPAC2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride
SMILESCCCCOOC(C)(C)c1ccc(C(C)(C)N)cc1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-6-7-12-18-19-16(4,5)14-10-8-13(9-11-14)15(2,3)17;/h8-11H,6-7,12,17H2,1-5H3;1H
InChIKeyZVVLXEOSMKTEAP-UHFFFAOYSA-N
MW301.86 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride

2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride (PubChem CID 19734727) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride
PubChem CID19734727
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC Name2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride
SMILESCCCCOOC(C)(C)c1ccc(C(C)(C)N)cc1.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-6-7-12-18-19-16(4,5)14-10-8-13(9-11-14)15(2,3)17;/h8-11H,6-7,12,17H2,1-5H3;1H
InChIKeyZVVLXEOSMKTEAP-UHFFFAOYSA-N
XLogP4.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride?
The IUPAC name of 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride (CID 19734727) is 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride is CCCCOOC(C)(C)c1ccc(C(C)(C)N)cc1.Cl.
What is the InChIKey of 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride?
The InChIKey is ZVVLXEOSMKTEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.ClH/c1-6-7-12-18-19-16(4,5)14-10-8-13(9-11-14)15(2,3)17;/h8-11H,6-7,12,17H2,1-5H3;1H.
What are the key properties of 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride?
2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride has a molecular weight of 301.86 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butylperoxypropan-2-yl)phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 19734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).