1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine

C12H17BrClN3 — CID 111125524

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(Br)cc1Cl)NC(C)C
InChIInChI=1S/C12H17BrClN3/c1-8(2)17-12(15-3)16-7-9-4-5-10(13)6-11(9)14/h4-6,8H,7H2,1-3H3,(H2,15,16,17)
InChIKeyWDOKYLRNCVEJHI-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.18
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine

1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125524) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125524
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(Br)cc1Cl)NC(C)C
InChIInChI=1S/C12H17BrClN3/c1-8(2)17-12(15-3)16-7-9-4-5-10(13)6-11(9)14/h4-6,8H,7H2,1-3H3,(H2,15,16,17)
InChIKeyWDOKYLRNCVEJHI-UHFFFAOYSA-N
XLogP3.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.18
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'}

Analyze 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine 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-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587141
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963048
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013878
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001635
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111198370
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111125524) is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1ccc(Br)cc1Cl)NC(C)C.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is WDOKYLRNCVEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-8(2)17-12(15-3)16-7-9-4-5-10(13)6-11(9)14/h4-6,8H,7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 318.65 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).