N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine

C16H25NO3 — CID 63934986

IUPACN-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OC2CCOCC2)c1
InChIInChI=1S/C16H25NO3/c1-3-8-17-12-13-4-5-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h4-5,11,14,17H,3,6-10,12H2,1-2H3
InChIKeyQIWDROSAYOFVLW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.75
Rot. Bonds7

About N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine

N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine (PubChem CID 63934986) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
PubChem CID63934986
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OC2CCOCC2)c1
InChIInChI=1S/C16H25NO3/c1-3-8-17-12-13-4-5-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h4-5,11,14,17H,3,6-10,12H2,1-2H3
InChIKeyQIWDROSAYOFVLW-UHFFFAOYSA-N
XLogP2.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.75
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-ethoxy-4-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63556348
N-[[5-fluoro-2-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 107695883
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[[3-(4-ethylcyclohexyl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 64749835
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2978951
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
2-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005118
N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63501039
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine (CID 63934986) is N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(OC2CCOCC2)c1.
What is the InChIKey of N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine?
The InChIKey is QIWDROSAYOFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-8-17-12-13-4-5-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h4-5,11,14,17H,3,6-10,12H2,1-2H3.
What are the key properties of N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).