N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine

C17H27NO2 — CID 115655195

IUPACN-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCCCCOc1ccc(CNC(C)C2CCOC2)cc1
InChIInChI=1S/C17H27NO2/c1-3-4-10-20-17-7-5-15(6-8-17)12-18-14(2)16-9-11-19-13-16/h5-8,14,16,18H,3-4,9-13H2,1-2H3
InChIKeyWSLBXTHDEBTXOF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.38
Rot. Bonds8

About N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115655195) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115655195
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCCCCOc1ccc(CNC(C)C2CCOC2)cc1
InChIInChI=1S/C17H27NO2/c1-3-4-10-20-17-7-5-15(6-8-17)12-18-14(2)16-9-11-19-13-16/h5-8,14,16,18H,3-4,9-13H2,1-2H3
InChIKeyWSLBXTHDEBTXOF-UHFFFAOYSA-N
XLogP3.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-N-[(4-butoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81391494
2-[4-[[1-(oxolan-3-yl)ethylamino]methyl]phenoxy]acetamide
CID 115655301
(1R)-1-cyclopentyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 81389966
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(4-ethylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769025
N-[(4-butoxyphenyl)methyl]oxan-3-amine
CID 63360097
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-benzyl-1-(oxan-3-yl)ethanamine
CID 130667431
(1S)-1-cycloheptyl-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 81389655
4-butyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916962

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115655195) is N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine is CCCCOc1ccc(CNC(C)C2CCOC2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is WSLBXTHDEBTXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-10-20-17-7-5-15(6-8-17)12-18-14(2)16-9-11-19-13-16/h5-8,14,16,18H,3-4,9-13H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115655195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).