4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline

C16H27N3O — CID 63669983

IUPAC4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCN(C(C)C)CC2)ccc1N
InChIInChI=1S/C16H27N3O/c1-4-11-20-16-12-14(5-6-15(16)17)19-9-7-18(8-10-19)13(2)3/h5-6,12-13H,4,7-11,17H2,1-3H3
InChIKeyLECVCCGUIJJFHT-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds5

About 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline

4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline (PubChem CID 63669983) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline.

Molecular Properties

Compound Name4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline
PubChem CID63669983
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCN(C(C)C)CC2)ccc1N
InChIInChI=1S/C16H27N3O/c1-4-11-20-16-12-14(5-6-15(16)17)19-9-7-18(8-10-19)13(2)3/h5-6,12-13H,4,7-11,17H2,1-3H3
InChIKeyLECVCCGUIJJFHT-UHFFFAOYSA-N
XLogP2.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline?
The IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline (CID 63669983) is 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline.
What is the SMILES notation for 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline?
The canonical SMILES for 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline is CCCOc1cc(N2CCN(C(C)C)CC2)ccc1N.
What is the InChIKey of 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline?
The InChIKey is LECVCCGUIJJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-11-20-16-12-14(5-6-15(16)17)19-9-7-18(8-10-19)13(2)3/h5-6,12-13H,4,7-11,17H2,1-3H3.
What are the key properties of 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline?
4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline has a molecular weight of 277.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline is sourced from PubChem (CID 63669983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).