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

4-(4-fluorophenyl)-1,1-dimethylpiperazin-1-ium
CID 10903809
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
CID 18436431
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
CID 69431612
4-piperazin-4-ium-1-ylaniline
CID 4608381
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
4-(4-fluoro-4-methylpiperidin-1-yl)aniline
CID 115025957
1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 142395454
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854
ethene;4-thiomorpholin-4-ylaniline
CID 156804699

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).