[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate

C52H62Br2N4O12 — CID 158913228

IUPAC[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.N#CCc1cc(CO)cc(CC#N)c1.NCCc1cc(CO)cc(CCN)c1.OCc1cc(CBr)cc(CBr)c1.OCc1cc(CO)cc(CO)c1
InChIInChI=1S/C12H12O6.C11H18N2O.C11H10N2O.C9H10Br2O.C9H12O3/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3;2*12-3-1-9-5-10(2-4-13)7-11(6-9)8-14;2*10-4-7-1-8(5-11)3-9(2-7)6-12/h4-6H,1-3H3;5-7,14H,1-4,8,12-13H2;5-7,14H,1-2,8H2;1-3,12H,4-6H2;1-3,10-12H,4-6H2
InChIKeyJGXIIZJYKLIQRD-UHFFFAOYSA-N
MW1094.89 g/mol
LogP5.67
Rot. Bonds17

About [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate

[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate (PubChem CID 158913228) has the molecular formula C52H62Br2N4O12 and a molecular weight of 1094.89 g/mol. Its IUPAC name is [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate
PubChem CID158913228
Molecular FormulaC52H62Br2N4O12
Molecular Weight1094.89 g/mol
Exact Mass1092.27
IUPAC Name[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.N#CCc1cc(CO)cc(CC#N)c1.NCCc1cc(CO)cc(CCN)c1.OCc1cc(CBr)cc(CBr)c1.OCc1cc(CO)cc(CO)c1
InChIInChI=1S/C12H12O6.C11H18N2O.C11H10N2O.C9H10Br2O.C9H12O3/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3;2*12-3-1-9-5-10(2-4-13)7-11(6-9)8-14;2*10-4-7-1-8(5-11)3-9(2-7)6-12/h4-6H,1-3H3;5-7,14H,1-4,8,12-13H2;5-7,14H,1-2,8H2;1-3,12H,4-6H2;1-3,10-12H,4-6H2
InChIKeyJGXIIZJYKLIQRD-UHFFFAOYSA-N
XLogP5.67
TPSA299.90 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.89
LogP ≤ 55.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
CID 161076644
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
CID 153352095
CID 153352095
methyl 3-(2-aminoethyl)benzoate
CID 10511548
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
CID 143055356
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate?
The IUPAC name of [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate (CID 158913228) is [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate is COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.N#CCc1cc(CO)cc(CC#N)c1.NCCc1cc(CO)cc(CCN)c1.OCc1cc(CBr)cc(CBr)c1.OCc1cc(CO)cc(CO)c1.
What is the InChIKey of [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate?
The InChIKey is JGXIIZJYKLIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6.C11H18N2O.C11H10N2O.C9H10Br2O.C9H12O3/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3;2*12-3-1-9-5-10(2-4-13)7-11(6-9)8-14;2*10-4-7-1-8(5-11)3-9(2-7)6-12/h4-6H,1-3H3;5-7,14H,1-4,8,12-13H2;5-7,14H,1-2,8H2;1-3,12H,4-6H2;1-3,10-12H,4-6H2.
What are the key properties of [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate?
[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate has a molecular weight of 1094.89 g/mol, XLogP of 5.67, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 158913228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).