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

C28H40N4O2 — CID 166632405

IUPAC2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol
SMILESOc1ccccc1CNCCCNCCCCNCCCNCc1ccc2ccccc2c1O
InChIInChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-25-14-13-23-9-1-3-11-26(23)28(25)34/h1-4,9-14,29-34H,5-8,15-22H2
InChIKeyBIOCYAQETOYGPI-UHFFFAOYSA-N
MW464.65 g/mol
LogP3.87
Rot. Bonds17

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

2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol (PubChem CID 166632405) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol
PubChem CID166632405
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol
SMILESOc1ccccc1CNCCCNCCCCNCCCNCc1ccc2ccccc2c1O
InChIInChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-25-14-13-23-9-1-3-11-26(23)28(25)34/h1-4,9-14,29-34H,5-8,15-22H2
InChIKeyBIOCYAQETOYGPI-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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Related Compounds

2-[(6-hydroxyhexylamino)methyl]phenol
CID 82678109
N'-(phenanthren-9-ylmethyl)-N-[3-(phenanthren-9-ylmethylamino)propyl]propane-1,3-diamine;trihydrochloride
CID 170909086
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
2-[(3-fluoropropylamino)methyl]phenol
CID 115733014
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
N-methyl-N'-(naphthalen-1-ylmethyl)propane-1,3-diamine
CID 4720020
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-(naphthalen-1-ylmethyl)naphthalen-1-ol
CID 15617878
2-[(4-methylpentylamino)methyl]phenol
CID 61044240
CID 59694789
CID 59694789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol?
The IUPAC name of 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol (CID 166632405) is 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol.
What is the SMILES notation for 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol?
The canonical SMILES for 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol is Oc1ccccc1CNCCCNCCCCNCCCNCc1ccc2ccccc2c1O.
What is the InChIKey of 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol?
The InChIKey is BIOCYAQETOYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c33-27-12-4-2-10-24(27)21-31-19-7-17-29-15-5-6-16-30-18-8-20-32-22-25-14-13-23-9-1-3-11-26(23)28(25)34/h1-4,9-14,29-34H,5-8,15-22H2.
What are the key properties of 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol?
2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-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 2-[[3-[4-[3-[(2-hydroxyphenyl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-1-ol is sourced from PubChem (CID 166632405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).