3-(2-butoxyethoxymethyl)aniline

C13H21NO2 — CID 15084971

IUPAC3-(2-butoxyethoxymethyl)aniline
SMILESCCCCOCCOCc1cccc(N)c1
InChIInChI=1S/C13H21NO2/c1-2-3-7-15-8-9-16-11-12-5-4-6-13(14)10-12/h4-6,10H,2-3,7-9,11,14H2,1H3
InChIKeyZUTNCDDNIVSOKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.60
Rot. Bonds8

About 3-(2-butoxyethoxymethyl)aniline

3-(2-butoxyethoxymethyl)aniline (PubChem CID 15084971) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-butoxyethoxymethyl)aniline.

Molecular Properties

Compound Name3-(2-butoxyethoxymethyl)aniline
PubChem CID15084971
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(2-butoxyethoxymethyl)aniline
SMILESCCCCOCCOCc1cccc(N)c1
InChIInChI=1S/C13H21NO2/c1-2-3-7-15-8-9-16-11-12-5-4-6-13(14)10-12/h4-6,10H,2-3,7-9,11,14H2,1H3
InChIKeyZUTNCDDNIVSOKU-UHFFFAOYSA-N
XLogP2.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Aminobenzyl alcohol
CID 80293
2-Methoxymethyl-p-phenylenediamine
CID 9793859
3-(1,3-Dioxan-2-yl)aniline
CID 601607
2-(Methoxymethyl)aniline
CID 12334306
1,3-Dihydro-2-benzofuran-5-amine
CID 12445339
3-(1,3-Dioxolan-2-yl)aniline
CID 7020362
2-(((2-Aminophenyl)methoxy)methyl)aniline
CID 12618671
4-(Methoxymethyl)aniline
CID 15212002
2-(Methoxymethyl)-3-methyl-aniline
CID 89875897
3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)aniline
CID 778106
2-Methoxymethyl-p-phenylenediamine sulfate
CID 17821393
3-(Dimethoxymethyl)aniline
CID 232571

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethoxymethyl)aniline?
The IUPAC name of 3-(2-butoxyethoxymethyl)aniline (CID 15084971) is 3-(2-butoxyethoxymethyl)aniline.
What is the SMILES notation for 3-(2-butoxyethoxymethyl)aniline?
The canonical SMILES for 3-(2-butoxyethoxymethyl)aniline is CCCCOCCOCc1cccc(N)c1.
What is the InChIKey of 3-(2-butoxyethoxymethyl)aniline?
The InChIKey is ZUTNCDDNIVSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-7-15-8-9-16-11-12-5-4-6-13(14)10-12/h4-6,10H,2-3,7-9,11,14H2,1H3.
What are the key properties of 3-(2-butoxyethoxymethyl)aniline?
3-(2-butoxyethoxymethyl)aniline has a molecular weight of 223.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxymethyl)aniline is sourced from PubChem (CID 15084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).