methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium

C13H21N3 — CID 58832495

IUPACmethanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
SMILES[CH2-][NH2+]c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C13H21N3/c1-14-13-5-3-4-12(10-13)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11,14H2,2H3
InChIKeyAAYBHDNBUMJZQQ-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.42
Rot. Bonds3

About methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium

methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium (PubChem CID 58832495) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium.

Molecular Properties

Compound Namemethanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
PubChem CID58832495
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Namemethanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
SMILES[CH2-][NH2+]c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C13H21N3/c1-14-13-5-3-4-12(10-13)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11,14H2,2H3
InChIKeyAAYBHDNBUMJZQQ-UHFFFAOYSA-N
XLogP0.42
TPSA23.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 134540419
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061

Frequently Asked Questions

What is the IUPAC name of methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium?
The IUPAC name of methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium (CID 58832495) is methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium.
What is the SMILES notation for methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium?
The canonical SMILES for methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium is [CH2-][NH2+]c1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium?
The InChIKey is AAYBHDNBUMJZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-14-13-5-3-4-12(10-13)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11,14H2,2H3.
What are the key properties of methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium?
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium has a molecular weight of 219.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium is sourced from PubChem (CID 58832495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).