2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride

C25H40ClNO2 — CID 44537269

IUPAC2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride
SMILESCCCCCCN(CCCCCC)CC(O)c1c(OC)ccc2ccccc12.Cl
InChIInChI=1S/C25H39NO2.ClH/c1-4-6-8-12-18-26(19-13-9-7-5-2)20-23(27)25-22-15-11-10-14-21(22)16-17-24(25)28-3;/h10-11,14-17,23,27H,4-9,12-13,18-20H2,1-3H3;1H
InChIKeyLEMYQBHLNGCVBS-UHFFFAOYSA-N
MW422.05 g/mol
LogP6.77
Rot. Bonds14

About 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride

2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride (PubChem CID 44537269) has the molecular formula C25H40ClNO2 and a molecular weight of 422.05 g/mol. Its IUPAC name is 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride
PubChem CID44537269
Molecular FormulaC25H40ClNO2
Molecular Weight422.05 g/mol
Exact Mass421.27
IUPAC Name2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride
SMILESCCCCCCN(CCCCCC)CC(O)c1c(OC)ccc2ccccc12.Cl
InChIInChI=1S/C25H39NO2.ClH/c1-4-6-8-12-18-26(19-13-9-7-5-2)20-23(27)25-22-15-11-10-14-21(22)16-17-24(25)28-3;/h10-11,14-17,23,27H,4-9,12-13,18-20H2,1-3H3;1H
InChIKeyLEMYQBHLNGCVBS-UHFFFAOYSA-N
XLogP6.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.05
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride?
The IUPAC name of 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride (CID 44537269) is 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride?
The canonical SMILES for 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride is CCCCCCN(CCCCCC)CC(O)c1c(OC)ccc2ccccc12.Cl.
What is the InChIKey of 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride?
The InChIKey is LEMYQBHLNGCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2.ClH/c1-4-6-8-12-18-26(19-13-9-7-5-2)20-23(27)25-22-15-11-10-14-21(22)16-17-24(25)28-3;/h10-11,14-17,23,27H,4-9,12-13,18-20H2,1-3H3;1H.
What are the key properties of 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride?
2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride has a molecular weight of 422.05 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihexylamino)-1-(2-methoxynaphthalen-1-yl)ethanol;hydrochloride is sourced from PubChem (CID 44537269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).