4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol

C18H29NO4 — CID 119114989

IUPAC4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCCCCOc1cc(CNCC2(O)CCOCC2)ccc1OC
InChIInChI=1S/C18H29NO4/c1-3-4-9-23-17-12-15(5-6-16(17)21-2)13-19-14-18(20)7-10-22-11-8-18/h5-6,12,19-20H,3-4,7-11,13-14H2,1-2H3
InChIKeyJBERPXSWEMCNGH-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.51
Rot. Bonds9

About 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol

4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol (PubChem CID 119114989) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
PubChem CID119114989
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCCCCOc1cc(CNCC2(O)CCOCC2)ccc1OC
InChIInChI=1S/C18H29NO4/c1-3-4-9-23-17-12-15(5-6-16(17)21-2)13-19-14-18(20)7-10-22-11-8-18/h5-6,12,19-20H,3-4,7-11,13-14H2,1-2H3
InChIKeyJBERPXSWEMCNGH-UHFFFAOYSA-N
XLogP2.51
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
1-(4-methoxy-3-propoxyphenyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]methanamine
CID 119129234
4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
2-(3,4-dimethoxyphenyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 71788625
N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106101834
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
4-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 111106413
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
CID 71972857
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928832
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol (CID 119114989) is 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol is CCCCOc1cc(CNCC2(O)CCOCC2)ccc1OC.
What is the InChIKey of 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is JBERPXSWEMCNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-4-9-23-17-12-15(5-6-16(17)21-2)13-19-14-18(20)7-10-22-11-8-18/h5-6,12,19-20H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 323.43 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 119114989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).