bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate

C27H24N2O3 — CID 140708041

IUPACbis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
SMILESNCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CN)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-17-19-1-5-21(6-2-19)23-9-13-25(14-10-23)31-27(30)32-26-15-11-24(12-16-26)22-7-3-20(18-29)4-8-22/h1-16H,17-18,28-29H2
InChIKeyMCKAUOPPTFRQOL-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.52
Rot. Bonds6

About bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate

bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate (PubChem CID 140708041) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
PubChem CID140708041
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Namebis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
SMILESNCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CN)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-17-19-1-5-21(6-2-19)23-9-13-25(14-10-23)31-27(30)32-26-15-11-24(12-16-26)22-7-3-20(18-29)4-8-22/h1-16H,17-18,28-29H2
InChIKeyMCKAUOPPTFRQOL-UHFFFAOYSA-N
XLogP5.52
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
[4-(aminomethyl)phenyl] propanoate
CID 23063742
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
CID 91155705
2-[4-[4-(aminomethyl)phenyl]phenyl]acetic acid
CID 1394294
2-[4-[4-(aminomethyl)phenyl]phenoxy]-N-methylacetamide
CID 43366442
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate?
The IUPAC name of bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate (CID 140708041) is bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate?
The canonical SMILES for bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate is NCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CN)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate?
The InChIKey is MCKAUOPPTFRQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c28-17-19-1-5-21(6-2-19)23-9-13-25(14-10-23)31-27(30)32-26-15-11-24(12-16-26)22-7-3-20(18-29)4-8-22/h1-16H,17-18,28-29H2.
What are the key properties of bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate?
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate has a molecular weight of 424.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate is sourced from PubChem (CID 140708041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).