2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine

C9H13BrN4 — CID 77053986

IUPAC2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1ccc(Br)cc1)C(N)=NN
InChIInChI=1S/C9H13BrN4/c1-14(9(11)13-12)6-7-2-4-8(10)5-3-7/h2-5H,6,12H2,1H3,(H2,11,13)
InChIKeyZXLUMYHAZCSYQW-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.07
Rot. Bonds2

About 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine

2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine (PubChem CID 77053986) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine
PubChem CID77053986
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1ccc(Br)cc1)C(N)=NN
InChIInChI=1S/C9H13BrN4/c1-14(9(11)13-12)6-7-2-4-8(10)5-3-7/h2-5H,6,12H2,1H3,(H2,11,13)
InChIKeyZXLUMYHAZCSYQW-UHFFFAOYSA-N
XLogP1.07
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(4-bromophenyl)methyl]-N-methylpropanamide
CID 94453902
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
2-hydroxy-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 62482069
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
5-amino-N-[(4-bromophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80617538
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
CID 77053904
1-[(3-bromophenyl)methyl]-2-ethyl-1-methylguanidine
CID 62362557
N-[(4-bromophenyl)methyl]-N,1-dimethylcyclohexane-1-carboxamide
CID 104985630

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine (CID 77053986) is 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine is CN(Cc1ccc(Br)cc1)C(N)=NN.
What is the InChIKey of 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine?
The InChIKey is ZXLUMYHAZCSYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c1-14(9(11)13-12)6-7-2-4-8(10)5-3-7/h2-5H,6,12H2,1H3,(H2,11,13).
What are the key properties of 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine?
2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine has a molecular weight of 257.13 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4-bromophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 77053986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).