1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine

C14H23BrN4O — CID 104887695

IUPAC1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H23BrN4O/c1-4-20-7-5-6-17-14(19-16)18-13-11(3)8-10(2)9-12(13)15/h8-9H,4-7,16H2,1-3H3,(H2,17,18,19)
InChIKeyXWEXRCGKELEUPL-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.72
Rot. Bonds6

About 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine

1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine (PubChem CID 104887695) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
PubChem CID104887695
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H23BrN4O/c1-4-20-7-5-6-17-14(19-16)18-13-11(3)8-10(2)9-12(13)15/h8-9H,4-7,16H2,1-3H3,(H2,17,18,19)
InChIKeyXWEXRCGKELEUPL-UHFFFAOYSA-N
XLogP2.72
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.72
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-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
CID 104882713
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
CID 107581236
1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 116514349
1-amino-2-(3-ethoxypropyl)-3-(6-methyl-3-pyridinyl)guanidine
CID 116516053
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-2-(3-ethoxypropyl)-3-pyridin-3-ylguanidine
CID 116511413
1-amino-3-(2-ethyl-6-methylphenyl)-2-(3-methoxypropyl)guanidine
CID 116511453
1-amino-2-(3-ethoxypropyl)-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 106412597

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine (CID 104887695) is 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\NN)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine?
The InChIKey is XWEXRCGKELEUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-4-20-7-5-6-17-14(19-16)18-13-11(3)8-10(2)9-12(13)15/h8-9H,4-7,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine?
1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine has a molecular weight of 343.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 104887695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).