N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline

C17H29N3 — CID 64953597

IUPACN,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline
SMILESCCN(CC)c1ccc(N2CCNC(C(C)C)C2)cc1
InChIInChI=1S/C17H29N3/c1-5-19(6-2)15-7-9-16(10-8-15)20-12-11-18-17(13-20)14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3
InChIKeyQFUDTJXYCPTBTK-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.97
Rot. Bonds5

About N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline

N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline (PubChem CID 64953597) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline
PubChem CID64953597
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline
SMILESCCN(CC)c1ccc(N2CCNC(C(C)C)C2)cc1
InChIInChI=1S/C17H29N3/c1-5-19(6-2)15-7-9-16(10-8-15)20-12-11-18-17(13-20)14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3
InChIKeyQFUDTJXYCPTBTK-UHFFFAOYSA-N
XLogP2.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline?
The IUPAC name of N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline (CID 64953597) is N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline is CCN(CC)c1ccc(N2CCNC(C(C)C)C2)cc1.
What is the InChIKey of N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline?
The InChIKey is QFUDTJXYCPTBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-5-19(6-2)15-7-9-16(10-8-15)20-12-11-18-17(13-20)14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3.
What are the key properties of N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline?
N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline has a molecular weight of 275.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-propan-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 64953597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).