N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide

C13H14BrN3 — CID 122096884

IUPACN'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide
SMILESC#CC(/N=C(\N)N1CCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3/c1-2-12(10-4-6-11(14)7-5-10)16-13(15)17-8-3-9-17/h1,4-7,12H,3,8-9H2,(H2,15,16)
InChIKeyLJENROXVMNRSEY-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.14
Rot. Bonds2

About N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide

N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide (PubChem CID 122096884) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide
PubChem CID122096884
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC NameN'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide
SMILESC#CC(/N=C(\N)N1CCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3/c1-2-12(10-4-6-11(14)7-5-10)16-13(15)17-8-3-9-17/h1,4-7,12H,3,8-9H2,(H2,15,16)
InChIKeyLJENROXVMNRSEY-UHFFFAOYSA-N
XLogP2.14
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[N'-(4-bromophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154012553
N'-[2-(4-bromophenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111089024
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide
CID 120679810
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 95631856
N'-[2-(4-bromophenyl)cyclopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111096242
N'-[(2,5-dibromophenyl)methyl]azetidine-1-carboximidamide
CID 122095446
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
CID 111094043
2-[1-(4-bromophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 60674178
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide?
The IUPAC name of N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide (CID 122096884) is N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide?
The canonical SMILES for N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide is C#CC(/N=C(\N)N1CCC1)c1ccc(Br)cc1.
What is the InChIKey of N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide?
The InChIKey is LJENROXVMNRSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-2-12(10-4-6-11(14)7-5-10)16-13(15)17-8-3-9-17/h1,4-7,12H,3,8-9H2,(H2,15,16).
What are the key properties of N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide?
N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide has a molecular weight of 292.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide is sourced from PubChem (CID 122096884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).