4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline

C12H20N3+ — CID 18436406

IUPAC4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline
SMILESC[N+]1(C)CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H20N3/c1-15(2)9-7-14(8-10-15)12-5-3-11(13)4-6-12/h3-6H,7-10,13H2,1-2H3/q+1
InChIKeyCBCHEAOZNDPEHP-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.17
Rot. Bonds1

About 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline

4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline (PubChem CID 18436406) has the molecular formula C12H20N3+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline.

Molecular Properties

Compound Name4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline
PubChem CID18436406
Molecular FormulaC12H20N3+
Molecular Weight206.31 g/mol
Exact Mass206.17
IUPAC Name4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline
SMILESC[N+]1(C)CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H20N3/c1-15(2)9-7-14(8-10-15)12-5-3-11(13)4-6-12/h3-6H,7-10,13H2,1-2H3/q+1
InChIKeyCBCHEAOZNDPEHP-UHFFFAOYSA-N
XLogP1.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N-Ethylaniline
CID 7670
N,N-dimethyl-p-phenylenediamine
CID 7472
N-Isopropylaniline
CID 13032
1-Phenylpiperazine
CID 7096
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N-Diethylaniline
CID 7061
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
1,1-Dimethyl-4-phenylpiperazinium iodide
CID 5911
N-Butylaniline
CID 14310
1-(2-Fluorophenyl)piperazine
CID 70529

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline?
The IUPAC name of 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline (CID 18436406) is 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline.
What is the SMILES notation for 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline?
The canonical SMILES for 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline is C[N+]1(C)CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline?
The InChIKey is CBCHEAOZNDPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3/c1-15(2)9-7-14(8-10-15)12-5-3-11(13)4-6-12/h3-6H,7-10,13H2,1-2H3/q+1.
What are the key properties of 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline?
4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline has a molecular weight of 206.31 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline is sourced from PubChem (CID 18436406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).