benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate

C15H18N2O3 — CID 141196202

IUPACbenzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
SMILESNC1(N)C=CC(COC(=O)OCc2ccccc2)=CC1
InChIInChI=1S/C15H18N2O3/c16-15(17)8-6-13(7-9-15)11-20-14(18)19-10-12-4-2-1-3-5-12/h1-8H,9-11,16-17H2
InChIKeyJRNIIMCITGDSAO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.84
Rot. Bonds4

About benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate

benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate (PubChem CID 141196202) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate.

Molecular Properties

Compound Namebenzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
PubChem CID141196202
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namebenzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
SMILESNC1(N)C=CC(COC(=O)OCc2ccccc2)=CC1
InChIInChI=1S/C15H18N2O3/c16-15(17)8-6-13(7-9-15)11-20-14(18)19-10-12-4-2-1-3-5-12/h1-8H,9-11,16-17H2
InChIKeyJRNIIMCITGDSAO-UHFFFAOYSA-N
XLogP1.84
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate
CID 140982259
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-aminoacetate
CID 122130027
phenylmethoxycarbonyl acetate
CID 88811715
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate?
The IUPAC name of benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate (CID 141196202) is benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate.
What is the SMILES notation for benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate?
The canonical SMILES for benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate is NC1(N)C=CC(COC(=O)OCc2ccccc2)=CC1.
What is the InChIKey of benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate?
The InChIKey is JRNIIMCITGDSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-15(17)8-6-13(7-9-15)11-20-14(18)19-10-12-4-2-1-3-5-12/h1-8H,9-11,16-17H2.
What are the key properties of benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate?
benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate has a molecular weight of 274.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate is sourced from PubChem (CID 141196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).