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

C17H30ClNO — CID 3013953

IUPAC2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride
SMILESCN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;/h9-10,19H,11H2,1-8H3;1H
InChIKeyXPUBCCUJVHXZCV-UHFFFAOYSA-N
MW299.89 g/mol
LogP4.47
Rot. Bonds2

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

2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride (PubChem CID 3013953) has the molecular formula C17H30ClNO and a molecular weight of 299.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride
PubChem CID3013953
Molecular FormulaC17H30ClNO
Molecular Weight299.89 g/mol
Exact Mass299.20
IUPAC Name2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride
SMILESCN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;/h9-10,19H,11H2,1-8H3;1H
InChIKeyXPUBCCUJVHXZCV-UHFFFAOYSA-N
XLogP4.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride (CID 3013953) is 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride is CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride?
The InChIKey is XPUBCCUJVHXZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;/h9-10,19H,11H2,1-8H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride has a molecular weight of 299.89 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 3013953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).