N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride

C26H40ClNO2 — CID 18986837

IUPACN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride
SMILESCCCCCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C26H39NO2.ClH/c1-4-6-7-11-19-27(18-5-2)20-16-24-14-15-25(28-3)26(22-24)29-21-17-23-12-9-8-10-13-23;/h8-10,12-15,22H,4-7,11,16-21H2,1-3H3;1H
InChIKeyADLNPXOIUPZGKZ-UHFFFAOYSA-N
MW434.06 g/mol
LogP6.57
Rot. Bonds15

About N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride

N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride (PubChem CID 18986837) has the molecular formula C26H40ClNO2 and a molecular weight of 434.06 g/mol. Its IUPAC name is N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride
PubChem CID18986837
Molecular FormulaC26H40ClNO2
Molecular Weight434.06 g/mol
Exact Mass433.27
IUPAC NameN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride
SMILESCCCCCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C26H39NO2.ClH/c1-4-6-7-11-19-27(18-5-2)20-16-24-14-15-25(28-3)26(22-24)29-21-17-23-12-9-8-10-13-23;/h8-10,12-15,22H,4-7,11,16-21H2,1-3H3;1H
InChIKeyADLNPXOIUPZGKZ-UHFFFAOYSA-N
XLogP6.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.06
LogP ≤ 56.57
H-Bond Donors ≤ 50
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 N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride?
The IUPAC name of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride (CID 18986837) is N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride is CCCCCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl.
What is the InChIKey of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride?
The InChIKey is ADLNPXOIUPZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2.ClH/c1-4-6-7-11-19-27(18-5-2)20-16-24-14-15-25(28-3)26(22-24)29-21-17-23-12-9-8-10-13-23;/h8-10,12-15,22H,4-7,11,16-21H2,1-3H3;1H.
What are the key properties of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride?
N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride has a molecular weight of 434.06 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylhexan-1-amine;hydrochloride is sourced from PubChem (CID 18986837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).