4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone

C82H89N13O8 — CID 160742755

IUPAC4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.NCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(c1ccccc1)c1ccc(CO)cc1O.OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H27N3O.C20H25N3O.C14H13N3O2.C14H12O3.C13H12N4O/c1-3-4-5-6-7-8-11-17-14-16(2)21(25)20(15-17)24-22-18-12-9-10-13-19(18)23-24;1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23;18-8-7-10-5-6-14(19)13(9-10)17-15-11-3-1-2-4-12(11)16-17;15-9-10-6-7-12(13(16)8-10)14(17)11-4-2-1-3-5-11;14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17/h9-10,12-15,25H,3-8,11H2,1-2H3;7-12,24H,1-6H3;1-6,9,18-19H,7-8H2;1-8,15-16H,9H2;1-7,18H,8,14H2
InChIKeyRVUKLXFGJXVAKW-UHFFFAOYSA-N
MW1384.70 g/mol
LogP15.42
Rot. Bonds17

About 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone

4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone (PubChem CID 160742755) has the molecular formula C82H89N13O8 and a molecular weight of 1384.70 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
PubChem CID160742755
Molecular FormulaC82H89N13O8
Molecular Weight1384.70 g/mol
Exact Mass1383.70
IUPAC Name4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.NCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(c1ccccc1)c1ccc(CO)cc1O.OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H27N3O.C20H25N3O.C14H13N3O2.C14H12O3.C13H12N4O/c1-3-4-5-6-7-8-11-17-14-16(2)21(25)20(15-17)24-22-18-12-9-10-13-19(18)23-24;1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23;18-8-7-10-5-6-14(19)13(9-10)17-15-11-3-1-2-4-12(11)16-17;15-9-10-6-7-12(13(16)8-10)14(17)11-4-2-1-3-5-11;14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17/h9-10,12-15,25H,3-8,11H2,1-2H3;7-12,24H,1-6H3;1-6,9,18-19H,7-8H2;1-8,15-16H,9H2;1-7,18H,8,14H2
InChIKeyRVUKLXFGJXVAKW-UHFFFAOYSA-N
XLogP15.42
TPSA307.54 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.70
LogP ≤ 515.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone?
The IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone (CID 160742755) is 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone.
What is the SMILES notation for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone?
The canonical SMILES for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.NCc1ccc(O)c(-n2nc3ccccc3n2)c1.O=C(c1ccccc1)c1ccc(CO)cc1O.OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone?
The InChIKey is RVUKLXFGJXVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.C20H25N3O.C14H13N3O2.C14H12O3.C13H12N4O/c1-3-4-5-6-7-8-11-17-14-16(2)21(25)20(15-17)24-22-18-12-9-10-13-19(18)23-24;1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23;18-8-7-10-5-6-14(19)13(9-10)17-15-11-3-1-2-4-12(11)16-17;15-9-10-6-7-12(13(16)8-10)14(17)11-4-2-1-3-5-11;14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17/h9-10,12-15,25H,3-8,11H2,1-2H3;7-12,24H,1-6H3;1-6,9,18-19H,7-8H2;1-8,15-16H,9H2;1-7,18H,8,14H2.
What are the key properties of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone?
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone has a molecular weight of 1384.70 g/mol, XLogP of 15.42, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol;2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol;2-(benzotriazol-2-yl)-6-methyl-4-octylphenol;[2-hydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone is sourced from PubChem (CID 160742755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).