3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline

C13H21NO2 — CID 43366160

IUPAC3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
SMILESCC(C)(C)OCCCOc1cccc(N)c1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3
InChIKeyGIHWJNJEZQZTSM-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.85
Rot. Bonds5

About 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline

3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline (PubChem CID 43366160) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
PubChem CID43366160
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
SMILESCC(C)(C)OCCCOc1cccc(N)c1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3
InChIKeyGIHWJNJEZQZTSM-UHFFFAOYSA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.85
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-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-(3-propoxypropoxy)aniline
CID 43247836
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
1-tert-butyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]benzene
CID 135165102
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
3-[3-(4-propylphenoxy)propoxy]aniline
CID 62548550
3-(2-fluoro-2-methylpropoxy)aniline
CID 84659068
3-(5-fluoropentoxy)aniline
CID 66646082
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
1-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 141365306

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline (CID 43366160) is 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline is CC(C)(C)OCCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline?
The InChIKey is GIHWJNJEZQZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3.
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline?
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline has a molecular weight of 223.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline is sourced from PubChem (CID 43366160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).