3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol

C21H31NO — CID 142771397

IUPAC3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol
SMILESCN(C)Cc1c(O)c(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C21H31NO/c1-20(2,3)15-9-10-16-14(11-15)12-18(21(4,5)6)19(23)17(16)13-22(7)8/h9-12,23H,13H2,1-8H3
InChIKeyGHABWONRPLVHSX-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.20
Rot. Bonds2

About 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol

3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol (PubChem CID 142771397) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol
PubChem CID142771397
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol
SMILESCN(C)Cc1c(O)c(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C21H31NO/c1-20(2,3)15-9-10-16-14(11-15)12-18(21(4,5)6)19(23)17(16)13-22(7)8/h9-12,23H,13H2,1-8H3
InChIKeyGHABWONRPLVHSX-UHFFFAOYSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-4-[(dimethylamino)methyl]-2,3-dimethylphenol
CID 22101590
3,6-ditert-butyl-1-(3,6-ditert-butyl-2-methylidenenaphthalen-1-ylidene)-2-methylidenenaphthalene
CID 173284561
2,4-ditert-butyl-6-(dimethylamino)phenol
CID 14270373
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol
CID 100954422
2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol
CID 123257913
2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride
CID 160526279
2-tert-butyl-6-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19706004
N-[(6-tert-butylnaphthalen-1-yl)methyl]-N,2,2-trimethylpropanamide
CID 59683373
bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone
CID 54010835
6-tert-butyl-3-hydroxysilylnaphthalene-1,2,4-triol
CID 159151344
1,7-ditert-butylnaphthalene
CID 59350345

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol?
The IUPAC name of 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol (CID 142771397) is 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol.
What is the SMILES notation for 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol?
The canonical SMILES for 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol is CN(C)Cc1c(O)c(C(C)(C)C)cc2cc(C(C)(C)C)ccc12.
What is the InChIKey of 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol?
The InChIKey is GHABWONRPLVHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-20(2,3)15-9-10-16-14(11-15)12-18(21(4,5)6)19(23)17(16)13-22(7)8/h9-12,23H,13H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol?
3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol has a molecular weight of 313.49 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol is sourced from PubChem (CID 142771397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).