[4-[methyl(prop-2-enyl)amino]butylamino] butanoate

C12H24N2O2 — CID 134504865

IUPAC[4-[methyl(prop-2-enyl)amino]butylamino] butanoate
SMILESC=CCN(C)CCCCNOC(=O)CCC
InChIInChI=1S/C12H24N2O2/c1-4-8-12(15)16-13-9-6-7-11-14(3)10-5-2/h5,13H,2,4,6-11H2,1,3H3
InChIKeyQQJWBIQJTLQBKP-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.73
Rot. Bonds10

About [4-[methyl(prop-2-enyl)amino]butylamino] butanoate

[4-[methyl(prop-2-enyl)amino]butylamino] butanoate (PubChem CID 134504865) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is [4-[methyl(prop-2-enyl)amino]butylamino] butanoate.

Molecular Properties

Compound Name[4-[methyl(prop-2-enyl)amino]butylamino] butanoate
PubChem CID134504865
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name[4-[methyl(prop-2-enyl)amino]butylamino] butanoate
SMILESC=CCN(C)CCCCNOC(=O)CCC
InChIInChI=1S/C12H24N2O2/c1-4-8-12(15)16-13-9-6-7-11-14(3)10-5-2/h5,13H,2,4,6-11H2,1,3H3
InChIKeyQQJWBIQJTLQBKP-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl(prop-2-enyl)amino]butylamino] butanoate?
The IUPAC name of [4-[methyl(prop-2-enyl)amino]butylamino] butanoate (CID 134504865) is [4-[methyl(prop-2-enyl)amino]butylamino] butanoate.
What is the SMILES notation for [4-[methyl(prop-2-enyl)amino]butylamino] butanoate?
The canonical SMILES for [4-[methyl(prop-2-enyl)amino]butylamino] butanoate is C=CCN(C)CCCCNOC(=O)CCC.
What is the InChIKey of [4-[methyl(prop-2-enyl)amino]butylamino] butanoate?
The InChIKey is QQJWBIQJTLQBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-8-12(15)16-13-9-6-7-11-14(3)10-5-2/h5,13H,2,4,6-11H2,1,3H3.
What are the key properties of [4-[methyl(prop-2-enyl)amino]butylamino] butanoate?
[4-[methyl(prop-2-enyl)amino]butylamino] butanoate has a molecular weight of 228.34 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(prop-2-enyl)amino]butylamino] butanoate is sourced from PubChem (CID 134504865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).