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

C17H29N3 — CID 80556451

IUPAC4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline
SMILESCCC1CN(CC(C)(C)c2ccc(N)cc2)CCN1C
InChIInChI=1S/C17H29N3/c1-5-16-12-20(11-10-19(16)4)13-17(2,3)14-6-8-15(18)9-7-14/h6-9,16H,5,10-13,18H2,1-4H3
InChIKeyLXMGBGVPAKEIEE-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.57
Rot. Bonds4

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

4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline (PubChem CID 80556451) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline
PubChem CID80556451
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline
SMILESCCC1CN(CC(C)(C)c2ccc(N)cc2)CCN1C
InChIInChI=1S/C17H29N3/c1-5-16-12-20(11-10-19(16)4)13-17(2,3)14-6-8-15(18)9-7-14/h6-9,16H,5,10-13,18H2,1-4H3
InChIKeyLXMGBGVPAKEIEE-UHFFFAOYSA-N
XLogP2.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline?
The IUPAC name of 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline (CID 80556451) is 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline.
What is the SMILES notation for 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline?
The canonical SMILES for 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline is CCC1CN(CC(C)(C)c2ccc(N)cc2)CCN1C.
What is the InChIKey of 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline?
The InChIKey is LXMGBGVPAKEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-5-16-12-20(11-10-19(16)4)13-17(2,3)14-6-8-15(18)9-7-14/h6-9,16H,5,10-13,18H2,1-4H3.
What are the key properties of 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline?
4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline has a molecular weight of 275.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-2-yl]aniline is sourced from PubChem (CID 80556451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).