2-[(1S)-1-(3-bromophenyl)ethyl]guanidine

C9H12BrN3 — CID 94416091

IUPAC2-[(1S)-1-(3-bromophenyl)ethyl]guanidine
SMILESC[C@H](N=C(N)N)c1cccc(Br)c1
InChIInChI=1S/C9H12BrN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13)/t6-/m0/s1
InChIKeyDWAHAKYXSNYDBB-LURJTMIESA-N
MW242.12 g/mol
LogP1.78
Rot. Bonds2

About 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine

2-[(1S)-1-(3-bromophenyl)ethyl]guanidine (PubChem CID 94416091) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(1S)-1-(3-bromophenyl)ethyl]guanidine
PubChem CID94416091
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name2-[(1S)-1-(3-bromophenyl)ethyl]guanidine
SMILESC[C@H](N=C(N)N)c1cccc(Br)c1
InChIInChI=1S/C9H12BrN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13)/t6-/m0/s1
InChIKeyDWAHAKYXSNYDBB-LURJTMIESA-N
XLogP1.78
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine?
The IUPAC name of 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine (CID 94416091) is 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine is C[C@H](N=C(N)N)c1cccc(Br)c1.
What is the InChIKey of 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine?
The InChIKey is DWAHAKYXSNYDBB-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrN3/c1-6(13-9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H4,11,12,13)/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine?
2-[(1S)-1-(3-bromophenyl)ethyl]guanidine has a molecular weight of 242.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-bromophenyl)ethyl]guanidine is sourced from PubChem (CID 94416091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).