2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine

C13H20BrN3O — CID 75364739

IUPAC2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17)
InChIKeyVTCMLJNKFOCZCN-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.28
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine

2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine (PubChem CID 75364739) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
PubChem CID75364739
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17)
InChIKeyVTCMLJNKFOCZCN-UHFFFAOYSA-N
XLogP2.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111816229
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine (CID 75364739) is 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine is CCOCCCN/C(N)=N/Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine?
The InChIKey is VTCMLJNKFOCZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine?
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine has a molecular weight of 314.23 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 75364739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).