2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol

C19H32N2O5 — CID 87766135

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol
SMILESCC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1O.NC(CO)(CO)CO
InChIInChI=1S/C15H21NO2.C4H11NO3/c1-14(2,3)11-7-10(16-9-17)8-12(13(11)18)15(4,5)6;5-4(1-6,2-7)3-8/h7-8,18H,1-6H3;6-8H,1-3,5H2
InChIKeyJBXJDAWLDNNCCX-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol

2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol (PubChem CID 87766135) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol
PubChem CID87766135
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol
SMILESCC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1O.NC(CO)(CO)CO
InChIInChI=1S/C15H21NO2.C4H11NO3/c1-14(2,3)11-7-10(16-9-17)8-12(13(11)18)15(4,5)6;5-4(1-6,2-7)3-8/h7-8,18H,1-6H3;6-8H,1-3,5H2
InChIKeyJBXJDAWLDNNCCX-UHFFFAOYSA-N
XLogP1.62
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-ditert-butyl-5-isocyanatobenzene
CID 19840077
(3,5-ditert-butyl-4-hydroxyphenyl)iminourea
CID 4637687
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
N'-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylideneethanimidamide
CID 123519720
1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene
CID 102433732
2-(hydroxymethyl)-4-isocyanatophenol
CID 163547093
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
2-(2-aminopropan-2-yl)-6-tert-butyl-4-chlorophenol
CID 117356716

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol (CID 87766135) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol is CC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1O.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol?
The InChIKey is JBXJDAWLDNNCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C4H11NO3/c1-14(2,3)11-7-10(16-9-17)8-12(13(11)18)15(4,5)6;5-4(1-6,2-7)3-8/h7-8,18H,1-6H3;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol has a molecular weight of 368.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,6-ditert-butyl-4-isocyanatophenol is sourced from PubChem (CID 87766135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).