2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C12H19BrIN3O — CID 111044563

IUPAC2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc(Br)c1.I
InChIInChI=1S/C12H18BrN3O.HI/c1-9(8-17-2)16-12(14)15-7-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyFFALQRMMCJGWEA-UHFFFAOYSA-N
MW428.11 g/mol
LogP2.51
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111044563) has the molecular formula C12H19BrIN3O and a molecular weight of 428.11 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111044563
Molecular FormulaC12H19BrIN3O
Molecular Weight428.11 g/mol
Exact Mass426.98
IUPAC Name2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc(Br)c1.I
InChIInChI=1S/C12H18BrN3O.HI/c1-9(8-17-2)16-12(14)15-7-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyFFALQRMMCJGWEA-UHFFFAOYSA-N
XLogP2.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.11
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801765
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
1-(1-methoxypropan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75482122
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111036143
2-benzyl-1-(4-methoxybutan-2-yl)guanidine
CID 130557096
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111044563) is 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1cccc(Br)c1.I.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is FFALQRMMCJGWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O.HI/c1-9(8-17-2)16-12(14)15-7-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 428.11 g/mol, XLogP of 2.51, 5 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-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111044563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).