2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride

C17H30ClNO2 — CID 2836776

IUPAC2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-16(2,3)13-9-12(11-18-7-8-19)10-14(15(13)20)17(4,5)6;/h9-10,18-20H,7-8,11H2,1-6H3;1H
InChIKeyZCTQZZUXQIJHCX-UHFFFAOYSA-N
MW315.89 g/mol
LogP3.49
Rot. Bonds4

About 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride (PubChem CID 2836776) has the molecular formula C17H30ClNO2 and a molecular weight of 315.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride
PubChem CID2836776
Molecular FormulaC17H30ClNO2
Molecular Weight315.89 g/mol
Exact Mass315.20
IUPAC Name2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-16(2,3)13-9-12(11-18-7-8-19)10-14(15(13)20)17(4,5)6;/h9-10,18-20H,7-8,11H2,1-6H3;1H
InChIKeyZCTQZZUXQIJHCX-UHFFFAOYSA-N
XLogP3.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride (CID 2836776) is 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride is CC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride?
The InChIKey is ZCTQZZUXQIJHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.ClH/c1-16(2,3)13-9-12(11-18-7-8-19)10-14(15(13)20)17(4,5)6;/h9-10,18-20H,7-8,11H2,1-6H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2-hydroxyethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 2836776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).