N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine

C20H33NO3 — CID 54847644

IUPACN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OC)c1OCC1CCCO1
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-13-21-15-17-10-8-12-19(22-2)20(17)24-16-18-11-9-14-23-18/h8,10,12,18,21H,3-7,9,11,13-16H2,1-2H3
InChIKeyUTSVVYRJORIIKT-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.31
Rot. Bonds12

About N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine

N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine (PubChem CID 54847644) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
PubChem CID54847644
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC NameN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OC)c1OCC1CCCO1
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-13-21-15-17-10-8-12-19(22-2)20(17)24-16-18-11-9-14-23-18/h8,10,12,18,21H,3-7,9,11,13-16H2,1-2H3
InChIKeyUTSVVYRJORIIKT-UHFFFAOYSA-N
XLogP4.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.31
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-[[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43591779
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 54850191
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
1-cyclohexyl-N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804284
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43471574
2-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60905797
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
1-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907628
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine (CID 54847644) is N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine is CCCCCCCNCc1cccc(OC)c1OCC1CCCO1.
What is the InChIKey of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine?
The InChIKey is UTSVVYRJORIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-3-4-5-6-7-13-21-15-17-10-8-12-19(22-2)20(17)24-16-18-11-9-14-23-18/h8,10,12,18,21H,3-7,9,11,13-16H2,1-2H3.
What are the key properties of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine?
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine has a molecular weight of 335.49 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 54847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).