2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide

C9H18BrN3 — CID 138711690

IUPAC2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide
SMILES[H]/N=C(\N(C)C(=C)CC)C(C)(Br)NC
InChIInChI=1S/C9H18BrN3/c1-6-7(2)13(5)8(11)9(3,10)12-4/h11-12H,2,6H2,1,3-5H3/b11-8-
InChIKeyJTWPCKCTXDJOGS-FLIBITNWSA-N
MW248.17 g/mol
LogP2.15
Rot. Bonds4

About 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide

2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide (PubChem CID 138711690) has the molecular formula C9H18BrN3 and a molecular weight of 248.17 g/mol. Its IUPAC name is 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide.

Molecular Properties

Compound Name2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide
PubChem CID138711690
Molecular FormulaC9H18BrN3
Molecular Weight248.17 g/mol
Exact Mass247.07
IUPAC Name2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide
SMILES[H]/N=C(\N(C)C(=C)CC)C(C)(Br)NC
InChIInChI=1S/C9H18BrN3/c1-6-7(2)13(5)8(11)9(3,10)12-4/h11-12H,2,6H2,1,3-5H3/b11-8-
InChIKeyJTWPCKCTXDJOGS-FLIBITNWSA-N
XLogP2.15
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide 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

N-(1-fluoroethenyl)-N-methylbut-1-en-2-amine
CID 144946153
1-but-1-en-2-yl-1,2-dimethylhydrazine
CID 129023100
N-but-1-en-2-yl-N-methylpropanamide
CID 59841328
N,2,2-trimethyl-N-pentan-3-ylpropanimidamide
CID 63175548
N,N-dimethylbut-1-en-2-amine;ethane
CID 177158434
N-(2,2-dimethylpropyl)-N-methylpropanimidamide
CID 63177754
2-iodo-N,N,2-trimethylpropanimidamide
CID 129106439
N-(2-hydroxyethyl)-N,2,2-trimethylpropanimidamide
CID 161343913
N-but-1-en-2-yl-N-methylbutan-1-amine
CID 123604210
butanimidoyl bromide
CID 151001850
N,N-dibutyl-2,2-dimethylpropanimidamide
CID 63175509
2-[[1-(diethylamino)-1-imino-2-methylpropan-2-yl]diazenyl]-N,N-diethyl-2-methylpropanimidamide;dihydrochloride
CID 88682849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide?
The IUPAC name of 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide (CID 138711690) is 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide.
What is the SMILES notation for 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide?
The canonical SMILES for 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide is [H]/N=C(\N(C)C(=C)CC)C(C)(Br)NC.
What is the InChIKey of 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide?
The InChIKey is JTWPCKCTXDJOGS-FLIBITNWSA-N. The full InChI is InChI=1S/C9H18BrN3/c1-6-7(2)13(5)8(11)9(3,10)12-4/h11-12H,2,6H2,1,3-5H3/b11-8-.
What are the key properties of 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide?
2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide has a molecular weight of 248.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-1-en-2-yl-N-methyl-2-(methylamino)propanimidamide is sourced from PubChem (CID 138711690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).