N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C17H27NO3 — CID 63062203

IUPACN-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(C)c(OCC2CCOC2)c(C)c1
InChIInChI=1S/C17H27NO3/c1-13-8-16(10-18-5-7-19-3)9-14(2)17(13)21-12-15-4-6-20-11-15/h8-9,15,18H,4-7,10-12H2,1-3H3
InChIKeyZIZHIICGANURCM-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.45
Rot. Bonds8

About N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63062203) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63062203
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(C)c(OCC2CCOC2)c(C)c1
InChIInChI=1S/C17H27NO3/c1-13-8-16(10-18-5-7-19-3)9-14(2)17(13)21-12-15-4-6-20-11-15/h8-9,15,18H,4-7,10-12H2,1-3H3
InChIKeyZIZHIICGANURCM-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
2-methoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 43190181
N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062517
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743716
N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61313216
2-methoxy-N-[[2-(oxolan-3-ylmethyl)pyrimidin-4-yl]methyl]ethanamine
CID 103987965
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
N-[[4,6-dimethyl-2-(oxolan-3-ylmethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62322089
N-[[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687270

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63062203) is N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(C)c(OCC2CCOC2)c(C)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ZIZHIICGANURCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-8-16(10-18-5-7-19-3)9-14(2)17(13)21-12-15-4-6-20-11-15/h8-9,15,18H,4-7,10-12H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 293.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63062203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).