1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol

C28H40N4O2 — CID 166629388

IUPAC1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
SMILESOc1ccccc1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12
InChIInChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-26-25-11-3-1-9-23(25)13-14-28(26)34/h1-4,9-14,29-34H,5-8,15-22H2
InChIKeyVSSBXEHZNXKIDA-UHFFFAOYSA-N
MW464.65 g/mol
LogP3.87
Rot. Bonds17

About 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol

1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol (PubChem CID 166629388) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
PubChem CID166629388
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
SMILESOc1ccccc1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12
InChIInChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-26-25-11-3-1-9-23(25)13-14-28(26)34/h1-4,9-14,29-34H,5-8,15-22H2
InChIKeyVSSBXEHZNXKIDA-UHFFFAOYSA-N
XLogP3.87
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 53.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol (CID 166629388) is 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol is Oc1ccccc1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The InChIKey is VSSBXEHZNXKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-26-25-11-3-1-9-23(25)13-14-28(26)34/h1-4,9-14,29-34H,5-8,15-22H2.
What are the key properties of 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol has a molecular weight of 464.65 g/mol, XLogP of 3.87, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol is sourced from PubChem (CID 166629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).