2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine

C9H21N3O — CID 138751550

IUPAC2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine
SMILESC=CCOCC(CN)(CN)CNC
InChIInChI=1S/C9H21N3O/c1-3-4-13-8-9(5-10,6-11)7-12-2/h3,12H,1,4-8,10-11H2,2H3
InChIKeyIKNUITWFYCCDGT-UHFFFAOYSA-N
MW187.29 g/mol
LogP-0.69
Rot. Bonds8

About 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine

2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine (PubChem CID 138751550) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine
PubChem CID138751550
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine
SMILESC=CCOCC(CN)(CN)CNC
InChIInChI=1S/C9H21N3O/c1-3-4-13-8-9(5-10,6-11)7-12-2/h3,12H,1,4-8,10-11H2,2H3
InChIKeyIKNUITWFYCCDGT-UHFFFAOYSA-N
XLogP-0.69
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine?
The IUPAC name of 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine (CID 138751550) is 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine.
What is the SMILES notation for 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine?
The canonical SMILES for 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine is C=CCOCC(CN)(CN)CNC.
What is the InChIKey of 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine?
The InChIKey is IKNUITWFYCCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-3-4-13-8-9(5-10,6-11)7-12-2/h3,12H,1,4-8,10-11H2,2H3.
What are the key properties of 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine?
2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine has a molecular weight of 187.29 g/mol, XLogP of -0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N'-methyl-2-(prop-2-enoxymethyl)propane-1,3-diamine is sourced from PubChem (CID 138751550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).