2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol

C14H21NO — CID 117313082

IUPAC2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol
SMILESCc1ccc(C(C)(C)C)c(O)c1C1(N)CC1
InChIInChI=1S/C14H21NO/c1-9-5-6-10(13(2,3)4)12(16)11(9)14(15)7-8-14/h5-6,16H,7-8,15H2,1-4H3
InChIKeyQQZQCBJCGDIFOH-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.95
Rot. Bonds1

About 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol

2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol (PubChem CID 117313082) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol
PubChem CID117313082
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol
SMILESCc1ccc(C(C)(C)C)c(O)c1C1(N)CC1
InChIInChI=1S/C14H21NO/c1-9-5-6-10(13(2,3)4)12(16)11(9)14(15)7-8-14/h5-6,16H,7-8,15H2,1-4H3
InChIKeyQQZQCBJCGDIFOH-UHFFFAOYSA-N
XLogP2.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butyl-2-hydroxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117469275
2-(1-aminocyclopentyl)-6-chloro-3-methylphenol
CID 84790709
2-tert-butyl-6-methylphenol
CID 16678
2-(1-aminocyclopropyl)-3-bromo-4-methylphenol
CID 84801516
2-(1-aminocyclopropyl)-6-chloro-3,5-dimethylphenol
CID 84782027
2-tert-butyl-6-methylphenol;methane
CID 159779150
1-(3-bromo-2,6-dimethylphenyl)cyclopropan-1-amine
CID 84800343
3-tert-butyl-4-methylphenol
CID 13130216
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-(1-aminocyclopropyl)-5-methoxy-3,6-dimethylphenol
CID 84779621
2-(1-aminocyclopropyl)-6-chloro-3,4-dimethylphenol
CID 84782034
2-(1-aminocyclopentyl)-3,5,6-trimethylphenol
CID 117112800

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol?
The IUPAC name of 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol (CID 117313082) is 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol.
What is the SMILES notation for 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol?
The canonical SMILES for 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol is Cc1ccc(C(C)(C)C)c(O)c1C1(N)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol?
The InChIKey is QQZQCBJCGDIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-9-5-6-10(13(2,3)4)12(16)11(9)14(15)7-8-14/h5-6,16H,7-8,15H2,1-4H3.
What are the key properties of 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol?
2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol has a molecular weight of 219.33 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-6-tert-butyl-3-methylphenol is sourced from PubChem (CID 117313082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).