N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine

C22H31NO2 — CID 54804480

IUPACN-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1c(CNCCCc2ccccc2)cccc1OC
InChIInChI=1S/C22H31NO2/c1-3-4-8-17-25-22-20(14-9-15-21(22)24-2)18-23-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,23H,3-4,8,10,13,16-18H2,1-2H3
InChIKeyXBHJZERZVMEGNB-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.99
Rot. Bonds12

About N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine

N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 54804480) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
PubChem CID54804480
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1c(CNCCCc2ccccc2)cccc1OC
InChIInChI=1S/C22H31NO2/c1-3-4-8-17-25-22-20(14-9-15-21(22)24-2)18-23-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,23H,3-4,8,10,13,16-18H2,1-2H3
InChIKeyXBHJZERZVMEGNB-UHFFFAOYSA-N
XLogP4.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.99
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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Related Compounds

N-[(3-methoxy-2-pentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804200
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807813
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
CID 54805198
2-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methylamino]ethanol
CID 92928362
3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
CID 54849124
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]propan-1-amine
CID 70269096

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine (CID 54804480) is N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine is CCCCCOc1c(CNCCCc2ccccc2)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is XBHJZERZVMEGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-4-8-17-25-22-20(14-9-15-21(22)24-2)18-23-16-10-13-19-11-6-5-7-12-19/h5-7,9,11-12,14-15,23H,3-4,8,10,13,16-18H2,1-2H3.
What are the key properties of N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 341.50 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).