3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline

C14H23N3 — CID 63603446

IUPAC3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline
SMILESCC1CN(C(C)c2cccc(N)c2)CCN1C
InChIInChI=1S/C14H23N3/c1-11-10-17(8-7-16(11)3)12(2)13-5-4-6-14(15)9-13/h4-6,9,11-12H,7-8,10,15H2,1-3H3
InChIKeySQLUCGQIHGNYDE-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.97
Rot. Bonds2

About 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline

3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline (PubChem CID 63603446) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline
PubChem CID63603446
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline
SMILESCC1CN(C(C)c2cccc(N)c2)CCN1C
InChIInChI=1S/C14H23N3/c1-11-10-17(8-7-16(11)3)12(2)13-5-4-6-14(15)9-13/h4-6,9,11-12H,7-8,10,15H2,1-3H3
InChIKeySQLUCGQIHGNYDE-UHFFFAOYSA-N
XLogP1.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.97
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 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline (CID 63603446) is 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline is CC1CN(C(C)c2cccc(N)c2)CCN1C.
What is the InChIKey of 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline?
The InChIKey is SQLUCGQIHGNYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11-10-17(8-7-16(11)3)12(2)13-5-4-6-14(15)9-13/h4-6,9,11-12H,7-8,10,15H2,1-3H3.
What are the key properties of 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline?
3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline has a molecular weight of 233.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 63603446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).