N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine

C17H27NO3 — CID 54847965

IUPACN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cc(CNCC2CCCO2)ccc1OCC(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)12-21-16-7-6-14(9-17(16)19-3)10-18-11-15-5-4-8-20-15/h6-7,9,13,15,18H,4-5,8,10-12H2,1-3H3
InChIKeyPNGCBQOVOLXFDZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.00
Rot. Bonds8

About N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 54847965) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID54847965
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cc(CNCC2CCCO2)ccc1OCC(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)12-21-16-7-6-14(9-17(16)19-3)10-18-11-15-5-4-8-20-15/h6-7,9,13,15,18H,4-5,8,10-12H2,1-3H3
InChIKeyPNGCBQOVOLXFDZ-UHFFFAOYSA-N
XLogP3.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine 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

N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
1-cyclohexyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804211
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 834225
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43591754
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847821

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 54847965) is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine is COc1cc(CNCC2CCCO2)ccc1OCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is PNGCBQOVOLXFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)12-21-16-7-6-14(9-17(16)19-3)10-18-11-15-5-4-8-20-15/h6-7,9,13,15,18H,4-5,8,10-12H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 293.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 54847965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).