1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine

C11H17ClN4O — CID 116511044

IUPAC1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1cccc(Cl)c1)NN
InChIInChI=1S/C11H17ClN4O/c1-17-6-5-14-11(16-13)15-8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,13H2,1H3,(H2,14,15,16)
InChIKeyPNTGMKVZLCSFIN-UHFFFAOYSA-N
MW256.74 g/mol
LogP0.90
Rot. Bonds5

About 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine

1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 116511044) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID116511044
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1cccc(Cl)c1)NN
InChIInChI=1S/C11H17ClN4O/c1-17-6-5-14-11(16-13)15-8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,13H2,1H3,(H2,14,15,16)
InChIKeyPNTGMKVZLCSFIN-UHFFFAOYSA-N
XLogP0.90
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511070
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 116511827
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111177240
1-amino-3-(2-methoxyethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511985
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
1-amino-3-(2-methoxyethyl)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 116511034
1-amino-3-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885178
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine (CID 116511044) is 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\Cc1cccc(Cl)c1)NN.
What is the InChIKey of 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is PNTGMKVZLCSFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-17-6-5-14-11(16-13)15-8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 256.74 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116511044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).