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

C20H28ClNO2 — CID 18986852

IUPACN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17;/h4-10,16,21H,3,11-15H2,1-2H3;1H
InChIKeyDEBUJKMNRLLVFY-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.28
Rot. Bonds10

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

N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride (PubChem CID 18986852) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride
PubChem CID18986852
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC NameN-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17;/h4-10,16,21H,3,11-15H2,1-2H3;1H
InChIKeyDEBUJKMNRLLVFY-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.28
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 N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride (CID 18986852) is N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride is CCCNCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl.
What is the InChIKey of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride?
The InChIKey is DEBUJKMNRLLVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17;/h4-10,16,21H,3,11-15H2,1-2H3;1H.
What are the key properties of N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride?
N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 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]propan-1-amine;hydrochloride is sourced from PubChem (CID 18986852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).