3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline

C16H27N3O — CID 115942867

IUPAC3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
SMILESCC(C)(C)OCCN1CCN(c2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-16(2,3)20-12-11-18-7-9-19(10-8-18)15-6-4-5-14(17)13-15/h4-6,13H,7-12,17H2,1-3H3
InChIKeyRIZJWOPJOHKYRB-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.21
Rot. Bonds4

About 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline

3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline (PubChem CID 115942867) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
PubChem CID115942867
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
SMILESCC(C)(C)OCCN1CCN(c2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-16(2,3)20-12-11-18-7-9-19(10-8-18)15-6-4-5-14(17)13-15/h4-6,13H,7-12,17H2,1-3H3
InChIKeyRIZJWOPJOHKYRB-UHFFFAOYSA-N
XLogP2.21
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline?
The IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline (CID 115942867) is 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline is CC(C)(C)OCCN1CCN(c2cccc(N)c2)CC1.
What is the InChIKey of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline?
The InChIKey is RIZJWOPJOHKYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)20-12-11-18-7-9-19(10-8-18)15-6-4-5-14(17)13-15/h4-6,13H,7-12,17H2,1-3H3.
What are the key properties of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline?
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline is sourced from PubChem (CID 115942867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).