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

C13H20BrN3O — CID 111126552

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)C
InChIInChI=1S/C13H20BrN3O/c1-9(2)17-13(15-3)16-8-10-5-6-12(18-4)11(14)7-10/h5-7,9H,8H2,1-4H3,(H2,15,16,17)
InChIKeyPFUDPDMFWMPNPT-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.53
Rot. Bonds4

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

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111126552) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111126552
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)C
InChIInChI=1S/C13H20BrN3O/c1-9(2)17-13(15-3)16-8-10-5-6-12(18-4)11(14)7-10/h5-7,9H,8H2,1-4H3,(H2,15,16,17)
InChIKeyPFUDPDMFWMPNPT-UHFFFAOYSA-N
XLogP2.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.53
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'}

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949264
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941131
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971463
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402619
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111126552) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)C.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is PFUDPDMFWMPNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)17-13(15-3)16-8-10-5-6-12(18-4)11(14)7-10/h5-7,9H,8H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 314.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111126552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).