3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline

C16H23N3O — CID 67106961

IUPAC3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline
SMILESCc1cc(N)ccc1OCCCC1(C(C)C)N=CC=N1
InChIInChI=1S/C16H23N3O/c1-12(2)16(18-8-9-19-16)7-4-10-20-15-6-5-14(17)11-13(15)3/h5-6,8-9,11-12H,4,7,10,17H2,1-3H3
InChIKeyGNPKVVVINAFLTC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.24
Rot. Bonds6

About 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline

3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline (PubChem CID 67106961) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline
PubChem CID67106961
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline
SMILESCc1cc(N)ccc1OCCCC1(C(C)C)N=CC=N1
InChIInChI=1S/C16H23N3O/c1-12(2)16(18-8-9-19-16)7-4-10-20-15-6-5-14(17)11-13(15)3/h5-6,8-9,11-12H,4,7,10,17H2,1-3H3
InChIKeyGNPKVVVINAFLTC-UHFFFAOYSA-N
XLogP3.24
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline?
The IUPAC name of 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline (CID 67106961) is 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline.
What is the SMILES notation for 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline?
The canonical SMILES for 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline is Cc1cc(N)ccc1OCCCC1(C(C)C)N=CC=N1.
What is the InChIKey of 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline?
The InChIKey is GNPKVVVINAFLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(2)16(18-8-9-19-16)7-4-10-20-15-6-5-14(17)11-13(15)3/h5-6,8-9,11-12H,4,7,10,17H2,1-3H3.
What are the key properties of 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline?
3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline has a molecular weight of 273.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline is sourced from PubChem (CID 67106961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).