2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide

C9H14BrIN4 — CID 110004732

IUPAC2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCNc1cccc(Br)c1
InChIInChI=1S/C9H13BrN4.HI/c10-7-2-1-3-8(6-7)13-4-5-14-9(11)12;/h1-3,6,13H,4-5H2,(H4,11,12,14);1H
InChIKeyKFEJRTFBAIQLFN-UHFFFAOYSA-N
MW385.05 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide

2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide (PubChem CID 110004732) has the molecular formula C9H14BrIN4 and a molecular weight of 385.05 g/mol. Its IUPAC name is 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide
PubChem CID110004732
Molecular FormulaC9H14BrIN4
Molecular Weight385.05 g/mol
Exact Mass383.94
IUPAC Name2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCNc1cccc(Br)c1
InChIInChI=1S/C9H13BrN4.HI/c10-7-2-1-3-8(6-7)13-4-5-14-9(11)12;/h1-3,6,13H,4-5H2,(H4,11,12,14);1H
InChIKeyKFEJRTFBAIQLFN-UHFFFAOYSA-N
XLogP1.75
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-octylaniline
CID 43129310
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CID 115513477
3-(3-bromoanilino)-N-methylpropanamide
CID 62324388
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
1-amino-3-(3-bromoanilino)propan-2-ol
CID 15564361
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
N-[2-(3-bromoanilino)ethyl]-2-hydroxypropanamide
CID 75483837
N-(3-bromophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62559074
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
3-bromo-N-(3-methylsulfonylpropyl)aniline
CID 63190564

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide (CID 110004732) is 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide is I.NC(N)=NCCNc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide?
The InChIKey is KFEJRTFBAIQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4.HI/c10-7-2-1-3-8(6-7)13-4-5-14-9(11)12;/h1-3,6,13H,4-5H2,(H4,11,12,14);1H.
What are the key properties of 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide?
2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide has a molecular weight of 385.05 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromoanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).