(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate

C18H18N2O4 — CID 59572167

IUPAC(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
SMILESCC(C)(O)C#Cc1cccc(OC(=O)Oc2cc(N)cc(N)c2)c1
InChIInChI=1S/C18H18N2O4/c1-18(2,22)7-6-12-4-3-5-15(8-12)23-17(21)24-16-10-13(19)9-14(20)11-16/h3-5,8-11,22H,19-20H2,1-2H3
InChIKeyYKBSBZWIVLIQFU-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.55
Rot. Bonds2

About (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate

(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate (PubChem CID 59572167) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate.

Molecular Properties

Compound Name(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
PubChem CID59572167
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
SMILESCC(C)(O)C#Cc1cccc(OC(=O)Oc2cc(N)cc(N)c2)c1
InChIInChI=1S/C18H18N2O4/c1-18(2,22)7-6-12-4-3-5-15(8-12)23-17(21)24-16-10-13(19)9-14(20)11-16/h3-5,8-11,22H,19-20H2,1-2H3
InChIKeyYKBSBZWIVLIQFU-UHFFFAOYSA-N
XLogP2.55
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate?
The IUPAC name of (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate (CID 59572167) is (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate.
What is the SMILES notation for (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate?
The canonical SMILES for (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate is CC(C)(O)C#Cc1cccc(OC(=O)Oc2cc(N)cc(N)c2)c1.
What is the InChIKey of (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate?
The InChIKey is YKBSBZWIVLIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2,22)7-6-12-4-3-5-15(8-12)23-17(21)24-16-10-13(19)9-14(20)11-16/h3-5,8-11,22H,19-20H2,1-2H3.
What are the key properties of (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate?
(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate has a molecular weight of 326.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate is sourced from PubChem (CID 59572167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).