(5-amino-2,4-ditert-butylphenyl) methyl carbonate

C16H25NO3 — CID 46927778

IUPAC(5-amino-2,4-ditert-butylphenyl) methyl carbonate
SMILESCOC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3
InChIKeyNEMQZDZEKFZZJT-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.01
Rot. Bonds1

About (5-amino-2,4-ditert-butylphenyl) methyl carbonate

(5-amino-2,4-ditert-butylphenyl) methyl carbonate (PubChem CID 46927778) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (5-amino-2,4-ditert-butylphenyl) methyl carbonate.

Molecular Properties

Compound Name(5-amino-2,4-ditert-butylphenyl) methyl carbonate
PubChem CID46927778
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(5-amino-2,4-ditert-butylphenyl) methyl carbonate
SMILESCOC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3
InChIKeyNEMQZDZEKFZZJT-UHFFFAOYSA-N
XLogP4.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-ditert-butylphenyl) methyl carbonate?
The IUPAC name of (5-amino-2,4-ditert-butylphenyl) methyl carbonate (CID 46927778) is (5-amino-2,4-ditert-butylphenyl) methyl carbonate.
What is the SMILES notation for (5-amino-2,4-ditert-butylphenyl) methyl carbonate?
The canonical SMILES for (5-amino-2,4-ditert-butylphenyl) methyl carbonate is COC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (5-amino-2,4-ditert-butylphenyl) methyl carbonate?
The InChIKey is NEMQZDZEKFZZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3.
What are the key properties of (5-amino-2,4-ditert-butylphenyl) methyl carbonate?
(5-amino-2,4-ditert-butylphenyl) methyl carbonate has a molecular weight of 279.38 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-ditert-butylphenyl) methyl carbonate is sourced from PubChem (CID 46927778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).