[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol

C27H36N2O2 — CID 123606249

IUPAC[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol
SMILESCCOC(O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1
InChIInChI=1S/C27H36N2O2/c1-2-31-26(30)23-8-9-24(25(15-23)28-18-19-6-4-3-5-7-19)29-27-11-10-20-12-21(16-27)14-22(13-20)17-27/h3-9,15,20-22,26,28-30H,2,10-14,16-18H2,1H3
InChIKeyMGXPBZGLGYVZSR-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.10
Rot. Bonds8

About [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol

[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol (PubChem CID 123606249) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol.

Molecular Properties

Compound Name[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol
PubChem CID123606249
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol
SMILESCCOC(O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1
InChIInChI=1S/C27H36N2O2/c1-2-31-26(30)23-8-9-24(25(15-23)28-18-19-6-4-3-5-7-19)29-27-11-10-20-12-21(16-27)14-22(13-20)17-27/h3-9,15,20-22,26,28-30H,2,10-14,16-18H2,1H3
InChIKeyMGXPBZGLGYVZSR-UHFFFAOYSA-N
XLogP6.10
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol?
The IUPAC name of [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol (CID 123606249) is [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol.
What is the SMILES notation for [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol?
The canonical SMILES for [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol is CCOC(O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.
What is the InChIKey of [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol?
The InChIKey is MGXPBZGLGYVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-2-31-26(30)23-8-9-24(25(15-23)28-18-19-6-4-3-5-7-19)29-27-11-10-20-12-21(16-27)14-22(13-20)17-27/h3-9,15,20-22,26,28-30H,2,10-14,16-18H2,1H3.
What are the key properties of [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol?
[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol has a molecular weight of 420.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol is sourced from PubChem (CID 123606249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).