N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine

C17H27NO2 — CID 65457532

IUPACN-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC2CCC2)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-3-10-18-12-15-8-9-16(17(11-15)19-4-2)20-13-14-6-5-7-14/h8-9,11,14,18H,3-7,10,12-13H2,1-2H3
InChIKeyWTKZXTORWXPRBQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.76
Rot. Bonds9

About N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine

N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine (PubChem CID 65457532) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
PubChem CID65457532
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC2CCC2)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-3-10-18-12-15-8-9-16(17(11-15)19-4-2)20-13-14-6-5-7-14/h8-9,11,14,18H,3-7,10,12-13H2,1-2H3
InChIKeyWTKZXTORWXPRBQ-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.76
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-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63320061
2-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 60733205
N-[[3-(cyclopentylmethoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63057311
2-cyclobutyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]ethanamine
CID 115690084
[4-(cyclohexylmethoxy)-3-ethoxyphenyl]methanamine
CID 43122482
N-cyclohexyl-2-ethoxy-N-methyl-4-(propylaminomethyl)aniline
CID 84749081
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 60882028
1-[4-(cyclopentylmethoxy)-3-ethoxyphenyl]propan-2-amine
CID 61342843
N-[[3-ethoxy-4-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63556348
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine (CID 65457532) is N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(OCC2CCC2)c(OCC)c1.
What is the InChIKey of N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine?
The InChIKey is WTKZXTORWXPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-10-18-12-15-8-9-16(17(11-15)19-4-2)20-13-14-6-5-7-14/h8-9,11,14,18H,3-7,10,12-13H2,1-2H3.
What are the key properties of N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine?
N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 65457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).