(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine

C19H30N4O — CID 144769086

IUPAC(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine
SMILESC=CC(C)NCc1ccccc1.[H]/N=C(\N)CCCO/C(C=C)=N/C
InChIInChI=1S/C11H15N.C8H15N3O/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-3-8(11-2)12-6-4-5-7(9)10/h3-8,10,12H,1,9H2,2H3;3H,1,4-6H2,2H3,(H3,9,10)/b;11-8+
InChIKeyLILHKGBTABIALP-IBMQDACXSA-N
MW330.48 g/mol
LogP3.28
Rot. Bonds9

About (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine

(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine (PubChem CID 144769086) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine.

Molecular Properties

Compound Name(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine
PubChem CID144769086
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine
SMILESC=CC(C)NCc1ccccc1.[H]/N=C(\N)CCCO/C(C=C)=N/C
InChIInChI=1S/C11H15N.C8H15N3O/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-3-8(11-2)12-6-4-5-7(9)10/h3-8,10,12H,1,9H2,2H3;3H,1,4-6H2,2H3,(H3,9,10)/b;11-8+
InChIKeyLILHKGBTABIALP-IBMQDACXSA-N
XLogP3.28
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine 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

benzyl N-methylprop-2-enimidate
CID 123917828
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
4-(2-ethoxyphenoxy)butanimidamide
CID 24698549
4-(2-butan-2-ylphenoxy)butanimidamide
CID 24708154
1-(3-amino-3-iminopropyl)-3-benzyl-1-(2-methylpropyl)urea
CID 107654597
1-N'-benzylprop-2-ene-1,1-diamine
CID 67413433
(4-amino-4-iminobutyl) acetate
CID 118644708
4-(3-ethylphenoxy)butanimidamide
CID 24704166
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
N-benzylpent-3-en-2-amine
CID 71339896
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
CID 90730228

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine?
The IUPAC name of (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine (CID 144769086) is (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine.
What is the SMILES notation for (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine?
The canonical SMILES for (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine is C=CC(C)NCc1ccccc1.[H]/N=C(\N)CCCO/C(C=C)=N/C.
What is the InChIKey of (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine?
The InChIKey is LILHKGBTABIALP-IBMQDACXSA-N. The full InChI is InChI=1S/C11H15N.C8H15N3O/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-3-8(11-2)12-6-4-5-7(9)10/h3-8,10,12H,1,9H2,2H3;3H,1,4-6H2,2H3,(H3,9,10)/b;11-8+.
What are the key properties of (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine?
(4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine has a molecular weight of 330.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-iminobutyl) N-methylprop-2-enimidate;N-benzylbut-3-en-2-amine is sourced from PubChem (CID 144769086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).