1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

C16H27BrN4 — CID 111293261

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H27BrN4/c1-13(2)20(4)11-10-19-16(18-3)21(5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12H2,1-5H3,(H,18,19)
InChIKeyXENSUXMUOLNPOL-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.80
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111293261) has the molecular formula C16H27BrN4 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID111293261
Molecular FormulaC16H27BrN4
Molecular Weight355.32 g/mol
Exact Mass354.14
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H27BrN4/c1-13(2)20(4)11-10-19-16(18-3)21(5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12H2,1-5H3,(H,18,19)
InChIKeyXENSUXMUOLNPOL-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110951926
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514566
1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293128
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500787
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 111293261) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is C/N=C(\NCCN(C)C(C)C)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is XENSUXMUOLNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4/c1-13(2)20(4)11-10-19-16(18-3)21(5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12H2,1-5H3,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 355.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111293261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).