(prop-2-enylamino)methyl-propylazanium

C7H17N2+ — CID 163675916

IUPAC(prop-2-enylamino)methyl-propylazanium
SMILESC=CCNC[NH2+]CCC
InChIInChI=1S/C7H16N2/c1-3-5-8-7-9-6-4-2/h3,8-9H,1,4-7H2,2H3/p+1
InChIKeyJGRMMFYUSGQEBH-UHFFFAOYSA-O
MW129.23 g/mol
LogP-0.31
Rot. Bonds6

About (prop-2-enylamino)methyl-propylazanium

(prop-2-enylamino)methyl-propylazanium (PubChem CID 163675916) has the molecular formula C7H17N2+ and a molecular weight of 129.23 g/mol. Its IUPAC name is (prop-2-enylamino)methyl-propylazanium.

Molecular Properties

Compound Name(prop-2-enylamino)methyl-propylazanium
PubChem CID163675916
Molecular FormulaC7H17N2+
Molecular Weight129.23 g/mol
Exact Mass129.14
IUPAC Name(prop-2-enylamino)methyl-propylazanium
SMILESC=CCNC[NH2+]CCC
InChIInChI=1S/C7H16N2/c1-3-5-8-7-9-6-4-2/h3,8-9H,1,4-7H2,2H3/p+1
InChIKeyJGRMMFYUSGQEBH-UHFFFAOYSA-O
XLogP-0.31
TPSA28.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (prop-2-enylamino)methyl-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (prop-2-enylamino)methyl-propylazanium?
The IUPAC name of (prop-2-enylamino)methyl-propylazanium (CID 163675916) is (prop-2-enylamino)methyl-propylazanium.
What is the SMILES notation for (prop-2-enylamino)methyl-propylazanium?
The canonical SMILES for (prop-2-enylamino)methyl-propylazanium is C=CCNC[NH2+]CCC.
What is the InChIKey of (prop-2-enylamino)methyl-propylazanium?
The InChIKey is JGRMMFYUSGQEBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2/c1-3-5-8-7-9-6-4-2/h3,8-9H,1,4-7H2,2H3/p+1.
What are the key properties of (prop-2-enylamino)methyl-propylazanium?
(prop-2-enylamino)methyl-propylazanium has a molecular weight of 129.23 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enylamino)methyl-propylazanium is sourced from PubChem (CID 163675916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).