2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol

C24H31NO — CID 140795252

IUPAC2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol
SMILESCN(Cc1cccc(C(C)(C)C)c1O)c1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H31NO/c1-24(2,3)21-13-7-10-18(23(21)26)15-25(4)22-19-11-5-8-16(19)14-17-9-6-12-20(17)22/h7,10,13-14,26H,5-6,8-9,11-12,15H2,1-4H3
InChIKeyDBRDGLCAFGLLKQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.30
Rot. Bonds3

About 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol

2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol (PubChem CID 140795252) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol
PubChem CID140795252
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol
SMILESCN(Cc1cccc(C(C)(C)C)c1O)c1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H31NO/c1-24(2,3)21-13-7-10-18(23(21)26)15-25(4)22-19-11-5-8-16(19)14-17-9-6-12-20(17)22/h7,10,13-14,26H,5-6,8-9,11-12,15H2,1-4H3
InChIKeyDBRDGLCAFGLLKQ-UHFFFAOYSA-N
XLogP5.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol with MolForge

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Related Compounds

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2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
CID 123752097
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CID 21199770
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CID 117345129
2-tert-butyl-6-pentadecylphenol
CID 151192860
2-tert-butyl-6-[(2,3-dimethylphenyl)methyl]phenol
CID 22216122
2-tert-butyl-6-[dimethyl-[methyl(5,6,7,8-tetrahydronaphthalen-1-yl)amino]silyl]phenol;dichlorozirconium
CID 123507589
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
CID 134902928
CID 123134100
CID 123134100
2-tert-butyl-6-methylphenol
CID 16678

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol (CID 140795252) is 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol is CN(Cc1cccc(C(C)(C)C)c1O)c1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol?
The InChIKey is DBRDGLCAFGLLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-24(2,3)21-13-7-10-18(23(21)26)15-25(4)22-19-11-5-8-16(19)14-17-9-6-12-20(17)22/h7,10,13-14,26H,5-6,8-9,11-12,15H2,1-4H3.
What are the key properties of 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol?
2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol has a molecular weight of 349.52 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol is sourced from PubChem (CID 140795252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).