(4-amino-4-iminobutyl) acetate

C6H12N2O2 — CID 118644708

IUPAC(4-amino-4-iminobutyl) acetate
SMILES[H]/N=C(\N)CCCOC(C)=O
InChIInChI=1S/C6H12N2O2/c1-5(9)10-4-2-3-6(7)8/h2-4H2,1H3,(H3,7,8)
InChIKeyZRMBCGRVYWBXNJ-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.27
Rot. Bonds4

About (4-amino-4-iminobutyl) acetate

(4-amino-4-iminobutyl) acetate (PubChem CID 118644708) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is (4-amino-4-iminobutyl) acetate.

Molecular Properties

Compound Name(4-amino-4-iminobutyl) acetate
PubChem CID118644708
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name(4-amino-4-iminobutyl) acetate
SMILES[H]/N=C(\N)CCCOC(C)=O
InChIInChI=1S/C6H12N2O2/c1-5(9)10-4-2-3-6(7)8/h2-4H2,1H3,(H3,7,8)
InChIKeyZRMBCGRVYWBXNJ-UHFFFAOYSA-N
XLogP0.27
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-amino-4-iminobutyl) acetate 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

(5-amino-5-iminopentyl) acetate
CID 54523282
acetic acid;4-methoxybutanimidamide
CID 162326172
(2-amino-2-iminoethyl) acetate;hydrochloride
CID 172736358
3-iminobutyl acetate
CID 163586069
4-[carbamimidoyl(methyl)amino]butyl acetate
CID 54284937
11-acetyloxyundecyl acetate
CID 87784419
5-amino-6-oxoheptanimidamide
CID 58534097
4-hexoxybutanimidamide
CID 29003057
8-amino-8-iminooctanoic acid
CID 139654610
4-(3-methylbutoxy)butanimidamide
CID 24706267
2-(3-amino-3-iminopropoxy)acetic acid
CID 89185715
octadecanediimidamide;dihydrochloride
CID 24741615

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-iminobutyl) acetate?
The IUPAC name of (4-amino-4-iminobutyl) acetate (CID 118644708) is (4-amino-4-iminobutyl) acetate.
What is the SMILES notation for (4-amino-4-iminobutyl) acetate?
The canonical SMILES for (4-amino-4-iminobutyl) acetate is [H]/N=C(\N)CCCOC(C)=O.
What is the InChIKey of (4-amino-4-iminobutyl) acetate?
The InChIKey is ZRMBCGRVYWBXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-5(9)10-4-2-3-6(7)8/h2-4H2,1H3,(H3,7,8).
What are the key properties of (4-amino-4-iminobutyl) acetate?
(4-amino-4-iminobutyl) acetate has a molecular weight of 144.17 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-iminobutyl) acetate is sourced from PubChem (CID 118644708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).