3-bromobutanimidamide

C4H9BrN2 — CID 53417505

IUPAC3-bromobutanimidamide
SMILES[H]/N=C(\N)CC(C)Br
InChIInChI=1S/C4H9BrN2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H3,6,7)
InChIKeyJODQVFDWRDOCGP-UHFFFAOYSA-N
MW165.03 g/mol
LogP1.10
Rot. Bonds2

About 3-bromobutanimidamide

3-bromobutanimidamide (PubChem CID 53417505) has the molecular formula C4H9BrN2 and a molecular weight of 165.03 g/mol. Its IUPAC name is 3-bromobutanimidamide.

Molecular Properties

Compound Name3-bromobutanimidamide
PubChem CID53417505
Molecular FormulaC4H9BrN2
Molecular Weight165.03 g/mol
Exact Mass163.99
IUPAC Name3-bromobutanimidamide
SMILES[H]/N=C(\N)CC(C)Br
InChIInChI=1S/C4H9BrN2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H3,6,7)
InChIKeyJODQVFDWRDOCGP-UHFFFAOYSA-N
XLogP1.10
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

2-Bromopropionamidine hydrochloride
CID 12470648
2-Bromovaleramidine
CID 12470649
4-Bromobutanimidamide
CID 4059690
2-Bromopropanimidamide
CID 4136188
6-Bromohexanimidamide
CID 4347029
5-Bromopentanimidamide
CID 4624160
2-Bromohexanimidamide
CID 12470653
5,5-Dibromopentanimidamide
CID 57012710
4,4-Dibromobutanimidamide
CID 57211052
2-Bromoheptanimidamide
CID 141210478
3,3-Dibromohexanimidamide
CID 174914064
(1-Amino-3-bromopropylidene)azanium
CID 6346891

Frequently Asked Questions

What is the IUPAC name of 3-bromobutanimidamide?
The IUPAC name of 3-bromobutanimidamide (CID 53417505) is 3-bromobutanimidamide.
What is the SMILES notation for 3-bromobutanimidamide?
The canonical SMILES for 3-bromobutanimidamide is [H]/N=C(\N)CC(C)Br.
What is the InChIKey of 3-bromobutanimidamide?
The InChIKey is JODQVFDWRDOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrN2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H3,6,7).
What are the key properties of 3-bromobutanimidamide?
3-bromobutanimidamide has a molecular weight of 165.03 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobutanimidamide is sourced from PubChem (CID 53417505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).