1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine

C13H18BrN3 — CID 111293025

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3/c1-4-9-16-13(15-2)17(3)10-11-5-7-12(14)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,15,16)
InChIKeyACOLKALHMPXZMP-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.64
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine (PubChem CID 111293025) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
PubChem CID111293025
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3/c1-4-9-16-13(15-2)17(3)10-11-5-7-12(14)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,15,16)
InChIKeyACOLKALHMPXZMP-UHFFFAOYSA-N
XLogP2.64
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.64
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
N-[(4-bromophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 78908264
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403
1-[(4-bromophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392092
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine (CID 111293025) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
The InChIKey is ACOLKALHMPXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-4-9-16-13(15-2)17(3)10-11-5-7-12(14)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,15,16).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine has a molecular weight of 296.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111293025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).