N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine

C20H27NO3 — CID 54805198

IUPACN-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC)c1OCCOc1ccccc1
InChIInChI=1S/C20H27NO3/c1-3-4-13-21-16-17-9-8-12-19(22-2)20(17)24-15-14-23-18-10-6-5-7-11-18/h5-12,21H,3-4,13-16H2,1-2H3
InChIKeyNTRCWVPUPUTJCQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.04
Rot. Bonds11

About N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine

N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine (PubChem CID 54805198) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
PubChem CID54805198
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC)c1OCCOc1ccccc1
InChIInChI=1S/C20H27NO3/c1-3-4-13-21-16-17-9-8-12-19(22-2)20(17)24-15-14-23-18-10-6-5-7-11-18/h5-12,21H,3-4,13-16H2,1-2H3
InChIKeyNTRCWVPUPUTJCQ-UHFFFAOYSA-N
XLogP4.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
CID 54849124
N-[(3-methoxy-2-pentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804200
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807813
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
1-[3-methoxy-2-(2-phenoxyethoxy)phenyl]-N-[(3-methylphenyl)methyl]methanamine
CID 54803840
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 39355523
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine (CID 54805198) is N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine is CCCCNCc1cccc(OC)c1OCCOc1ccccc1.
What is the InChIKey of N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine?
The InChIKey is NTRCWVPUPUTJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-4-13-21-16-17-9-8-12-19(22-2)20(17)24-15-14-23-18-10-6-5-7-11-18/h5-12,21H,3-4,13-16H2,1-2H3.
What are the key properties of N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine?
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 329.44 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 54805198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).