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

C16H23NO3 — CID 54850191

IUPACN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(OC)c1OCC1CCCO1
InChIInChI=1S/C16H23NO3/c1-3-9-17-11-13-6-4-8-15(18-2)16(13)20-12-14-7-5-10-19-14/h3-4,6,8,14,17H,1,5,7,9-12H2,2H3
InChIKeyYXQFXBPSNJHFGQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.53
Rot. Bonds8

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

N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine (PubChem CID 54850191) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
PubChem CID54850191
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(OC)c1OCC1CCCO1
InChIInChI=1S/C16H23NO3/c1-3-9-17-11-13-6-4-8-15(18-2)16(13)20-12-14-7-5-10-19-14/h3-4,6,8,14,17H,1,5,7,9-12H2,2H3
InChIKeyYXQFXBPSNJHFGQ-UHFFFAOYSA-N
XLogP2.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804284
N-[[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43591779
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
CID 54847644
[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43471574
2-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60905797
1-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907628
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
2-[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]ethanamine
CID 60904835
N-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methyl]prop-2-en-1-amine
CID 54849922
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290269
3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde
CID 54849592

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine (CID 54850191) is N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine is C=CCNCc1cccc(OC)c1OCC1CCCO1.
What is the InChIKey of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
The InChIKey is YXQFXBPSNJHFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-9-17-11-13-6-4-8-15(18-2)16(13)20-12-14-7-5-10-19-14/h3-4,6,8,14,17H,1,5,7,9-12H2,2H3.
What are the key properties of N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine?
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine has a molecular weight of 277.36 g/mol, XLogP of 2.53, 8 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]prop-2-en-1-amine is sourced from PubChem (CID 54850191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).