methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde

C13H29N3O3 — CID 171070563

IUPACmethanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde
SMILESCN.CN1CCN(CCOCCCOCC=O)CC1
InChIInChI=1S/C12H24N2O3.CH5N/c1-13-3-5-14(6-4-13)7-11-16-9-2-10-17-12-8-15;1-2/h8H,2-7,9-12H2,1H3;2H2,1H3
InChIKeyJRCPBCFAASORRJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP-0.57
Rot. Bonds9

About methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde

methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde (PubChem CID 171070563) has the molecular formula C13H29N3O3 and a molecular weight of 275.39 g/mol. Its IUPAC name is methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde.

Molecular Properties

Compound Namemethanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde
PubChem CID171070563
Molecular FormulaC13H29N3O3
Molecular Weight275.39 g/mol
Exact Mass275.22
IUPAC Namemethanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde
SMILESCN.CN1CCN(CCOCCCOCC=O)CC1
InChIInChI=1S/C12H24N2O3.CH5N/c1-13-3-5-14(6-4-13)7-11-16-9-2-10-17-12-8-15;1-2/h8H,2-7,9-12H2,1H3;2H2,1H3
InChIKeyJRCPBCFAASORRJ-UHFFFAOYSA-N
XLogP-0.57
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methanol;2-[2-(4-propylpiperazin-1-yl)ethoxy]acetaldehyde
CID 163291744
4-[2-(4-methylpiperazin-1-yl)ethoxy]butan-1-olate
CID 142385933
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetaldehyde
CID 126718821
2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]acetaldehyde
CID 126718825
1-methyl-4-[3-(3-propan-2-yloxypropoxy)propyl]piperazine
CID 135178116
1-[2-(2-iodoethoxy)ethyl]-4-methylpiperazine
CID 122495026
1,4-bis(2-methoxyethoxy)butane;1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-methoxy-5-(4-methoxybutoxy)pentane;1-methoxy-4-[2-(2-methoxyethoxy)ethoxy]butane;1-methoxy-7-(2-methoxyethoxy)heptane;1-methoxy-6-(3-methoxypropoxy)hexane;1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 158374038
6-(4-methylpiperazin-1-yl)hexanal
CID 19781527
3-[4-[2-(3-methoxypropoxy)ethyl]piperazin-1-yl]propan-1-amine
CID 103178059
2-[2-(4-methylpiperazin-1-yl)ethoxy]acetamide
CID 142386012
1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine;1-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine
CID 158627962
2-[4-[2-(3-methoxypropoxy)ethyl]-1-methylpiperazin-2-yl]-1-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine
CID 135179313

Frequently Asked Questions

What is the IUPAC name of methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde?
The IUPAC name of methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde (CID 171070563) is methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde.
What is the SMILES notation for methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde?
The canonical SMILES for methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde is CN.CN1CCN(CCOCCCOCC=O)CC1.
What is the InChIKey of methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde?
The InChIKey is JRCPBCFAASORRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.CH5N/c1-13-3-5-14(6-4-13)7-11-16-9-2-10-17-12-8-15;1-2/h8H,2-7,9-12H2,1H3;2H2,1H3.
What are the key properties of methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde?
methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde has a molecular weight of 275.39 g/mol, XLogP of -0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde is sourced from PubChem (CID 171070563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).