3-(3,3-diaminoprop-1-en-2-ylamino)butanal

C7H15N3O — CID 135130114

IUPAC3-(3,3-diaminoprop-1-en-2-ylamino)butanal
SMILESC=C(NC(C)CC=O)C(N)N
InChIInChI=1S/C7H15N3O/c1-5(3-4-11)10-6(2)7(8)9/h4-5,7,10H,2-3,8-9H2,1H3
InChIKeyQUUXGYJZTOAKHV-UHFFFAOYSA-N
MW157.22 g/mol
LogP-0.69
Rot. Bonds5

About 3-(3,3-diaminoprop-1-en-2-ylamino)butanal

3-(3,3-diaminoprop-1-en-2-ylamino)butanal (PubChem CID 135130114) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is 3-(3,3-diaminoprop-1-en-2-ylamino)butanal.

Molecular Properties

Compound Name3-(3,3-diaminoprop-1-en-2-ylamino)butanal
PubChem CID135130114
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name3-(3,3-diaminoprop-1-en-2-ylamino)butanal
SMILESC=C(NC(C)CC=O)C(N)N
InChIInChI=1S/C7H15N3O/c1-5(3-4-11)10-6(2)7(8)9/h4-5,7,10H,2-3,8-9H2,1H3
InChIKeyQUUXGYJZTOAKHV-UHFFFAOYSA-N
XLogP-0.69
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diaminoprop-1-en-2-ylamino)butanal?
The IUPAC name of 3-(3,3-diaminoprop-1-en-2-ylamino)butanal (CID 135130114) is 3-(3,3-diaminoprop-1-en-2-ylamino)butanal.
What is the SMILES notation for 3-(3,3-diaminoprop-1-en-2-ylamino)butanal?
The canonical SMILES for 3-(3,3-diaminoprop-1-en-2-ylamino)butanal is C=C(NC(C)CC=O)C(N)N.
What is the InChIKey of 3-(3,3-diaminoprop-1-en-2-ylamino)butanal?
The InChIKey is QUUXGYJZTOAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O/c1-5(3-4-11)10-6(2)7(8)9/h4-5,7,10H,2-3,8-9H2,1H3.
What are the key properties of 3-(3,3-diaminoprop-1-en-2-ylamino)butanal?
3-(3,3-diaminoprop-1-en-2-ylamino)butanal has a molecular weight of 157.22 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diaminoprop-1-en-2-ylamino)butanal is sourced from PubChem (CID 135130114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).