butane;3-methoxy-5-(methoxymethyl)aniline

C13H23NO2 — CID 67748962

IUPACbutane;3-methoxy-5-(methoxymethyl)aniline
SMILESCCCC.COCc1cc(N)cc(OC)c1
InChIInChI=1S/C9H13NO2.C4H10/c1-11-6-7-3-8(10)5-9(4-7)12-2;1-3-4-2/h3-5H,6,10H2,1-2H3;3-4H2,1-2H3
InChIKeyMPOIEFJCDRSOPW-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.23
Rot. Bonds4

About butane;3-methoxy-5-(methoxymethyl)aniline

butane;3-methoxy-5-(methoxymethyl)aniline (PubChem CID 67748962) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is butane;3-methoxy-5-(methoxymethyl)aniline.

Molecular Properties

Compound Namebutane;3-methoxy-5-(methoxymethyl)aniline
PubChem CID67748962
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namebutane;3-methoxy-5-(methoxymethyl)aniline
SMILESCCCC.COCc1cc(N)cc(OC)c1
InChIInChI=1S/C9H13NO2.C4H10/c1-11-6-7-3-8(10)5-9(4-7)12-2;1-3-4-2/h3-5H,6,10H2,1-2H3;3-4H2,1-2H3
InChIKeyMPOIEFJCDRSOPW-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560296
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline
CID 81149908
3-methoxy-5-(1-methoxypropan-2-yloxymethyl)aniline
CID 81149767
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
3-(cyclopentyloxymethyl)-5-methoxyaniline
CID 81150187
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
CID 81150277
3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 81150413
3-[(2-bromophenoxy)methyl]-5-methoxyaniline
CID 81150621

Frequently Asked Questions

What is the IUPAC name of butane;3-methoxy-5-(methoxymethyl)aniline?
The IUPAC name of butane;3-methoxy-5-(methoxymethyl)aniline (CID 67748962) is butane;3-methoxy-5-(methoxymethyl)aniline.
What is the SMILES notation for butane;3-methoxy-5-(methoxymethyl)aniline?
The canonical SMILES for butane;3-methoxy-5-(methoxymethyl)aniline is CCCC.COCc1cc(N)cc(OC)c1.
What is the InChIKey of butane;3-methoxy-5-(methoxymethyl)aniline?
The InChIKey is MPOIEFJCDRSOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C4H10/c1-11-6-7-3-8(10)5-9(4-7)12-2;1-3-4-2/h3-5H,6,10H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;3-methoxy-5-(methoxymethyl)aniline?
butane;3-methoxy-5-(methoxymethyl)aniline has a molecular weight of 225.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-methoxy-5-(methoxymethyl)aniline is sourced from PubChem (CID 67748962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).