4-(butylamino)butyl prop-2-enoate

C11H21NO2 — CID 22395480

IUPAC4-(butylamino)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCNCCCC
InChIInChI=1S/C11H21NO2/c1-3-5-8-12-9-6-7-10-14-11(13)4-2/h4,12H,2-3,5-10H2,1H3
InChIKeyLAJXIILEWPRTLB-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.89
Rot. Bonds9

About 4-(butylamino)butyl prop-2-enoate

4-(butylamino)butyl prop-2-enoate (PubChem CID 22395480) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-(butylamino)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(butylamino)butyl prop-2-enoate
PubChem CID22395480
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-(butylamino)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCNCCCC
InChIInChI=1S/C11H21NO2/c1-3-5-8-12-9-6-7-10-14-11(13)4-2/h4,12H,2-3,5-10H2,1H3
InChIKeyLAJXIILEWPRTLB-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(butylamino)butyl prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(Diethylamino)butylacrylate
CID 21249773
Diethyl(2-prop-2-enoyloxyethyl)azanium
CID 18325577
Trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 9989981
Triethyl(4-prop-2-enoyloxybutyl)azanium
CID 10421323
ethyl (E)-3-(butylamino)prop-2-enoate
CID 13797306
4-(Propanoylamino)butyl prop-2-enoate
CID 17789548
1-(Butan-2-ylamino)ethyl prop-2-enoate
CID 18325504
Butan-1-amine;propyl prop-2-enoate
CID 18325509
Methyl(3-prop-2-enoyloxypropyl)azanium
CID 18325516
3-(Methylamino)propyl prop-2-enoate
CID 18325517
1-(Tert-butylamino)propyl prop-2-enoate
CID 18325536
3-(Propylamino)propyl prop-2-enoate
CID 18325538

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)butyl prop-2-enoate?
The IUPAC name of 4-(butylamino)butyl prop-2-enoate (CID 22395480) is 4-(butylamino)butyl prop-2-enoate.
What is the SMILES notation for 4-(butylamino)butyl prop-2-enoate?
The canonical SMILES for 4-(butylamino)butyl prop-2-enoate is C=CC(=O)OCCCCNCCCC.
What is the InChIKey of 4-(butylamino)butyl prop-2-enoate?
The InChIKey is LAJXIILEWPRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-8-12-9-6-7-10-14-11(13)4-2/h4,12H,2-3,5-10H2,1H3.
What are the key properties of 4-(butylamino)butyl prop-2-enoate?
4-(butylamino)butyl prop-2-enoate has a molecular weight of 199.29 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)butyl prop-2-enoate is sourced from PubChem (CID 22395480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).