2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

C47H46N2O2 — CID 122555179

IUPAC2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(CCN(C)C)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C47H46N2O2/c1-31-27-33(45(51)43(28-31)47(3)40-22-12-8-18-36(40)37-19-9-13-23-41(37)47)30-49(26-25-48(4)5)29-32-15-14-24-42(44(32)50)46(2)38-20-10-6-16-34(38)35-17-7-11-21-39(35)46/h6-24,27-28,50-51H,25-26,29-30H2,1-5H3
InChIKeyBBRREZOOBCCULS-UHFFFAOYSA-N
MW670.90 g/mol
LogP9.64
Rot. Bonds9

About 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (PubChem CID 122555179) has the molecular formula C47H46N2O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
PubChem CID122555179
Molecular FormulaC47H46N2O2
Molecular Weight670.90 g/mol
Exact Mass670.36
IUPAC Name2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(CCN(C)C)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C47H46N2O2/c1-31-27-33(45(51)43(28-31)47(3)40-22-12-8-18-36(40)37-19-9-13-23-41(37)47)30-49(26-25-48(4)5)29-32-15-14-24-42(44(32)50)46(2)38-20-10-6-16-34(38)35-17-7-11-21-39(35)46/h6-24,27-28,50-51H,25-26,29-30H2,1-5H3
InChIKeyBBRREZOOBCCULS-UHFFFAOYSA-N
XLogP9.64
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (CID 122555179) is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is Cc1cc(CN(CCN(C)C)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The InChIKey is BBRREZOOBCCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O2/c1-31-27-33(45(51)43(28-31)47(3)40-22-12-8-18-36(40)37-19-9-13-23-41(37)47)30-49(26-25-48(4)5)29-32-15-14-24-42(44(32)50)46(2)38-20-10-6-16-34(38)35-17-7-11-21-39(35)46/h6-24,27-28,50-51H,25-26,29-30H2,1-5H3.
What are the key properties of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol has a molecular weight of 670.90 g/mol, XLogP of 9.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is sourced from PubChem (CID 122555179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).