1-(3-aminopropyl)-3-methylurea

C5H13N3O — CID 55283751

IUPAC1-(3-aminopropyl)-3-methylurea
SMILESCNC(=O)NCCCN
InChIInChI=1S/C5H13N3O/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeyNTVYKGPYJZTKJR-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.74
Rot. Bonds3

About 1-(3-aminopropyl)-3-methylurea

1-(3-aminopropyl)-3-methylurea (PubChem CID 55283751) has the molecular formula C5H13N3O and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methylurea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methylurea
PubChem CID55283751
Molecular FormulaC5H13N3O
Molecular Weight131.18 g/mol
Exact Mass131.11
IUPAC Name1-(3-aminopropyl)-3-methylurea
SMILESCNC(=O)NCCCN
InChIInChI=1S/C5H13N3O/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeyNTVYKGPYJZTKJR-UHFFFAOYSA-N
XLogP-0.74
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-methylurea?
The IUPAC name of 1-(3-aminopropyl)-3-methylurea (CID 55283751) is 1-(3-aminopropyl)-3-methylurea.
What is the SMILES notation for 1-(3-aminopropyl)-3-methylurea?
The canonical SMILES for 1-(3-aminopropyl)-3-methylurea is CNC(=O)NCCCN.
What is the InChIKey of 1-(3-aminopropyl)-3-methylurea?
The InChIKey is NTVYKGPYJZTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9).
What are the key properties of 1-(3-aminopropyl)-3-methylurea?
1-(3-aminopropyl)-3-methylurea has a molecular weight of 131.18 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methylurea is sourced from PubChem (CID 55283751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).