1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine

C13H22N4O — CID 114009531

IUPAC1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine
SMILESCOc1cccc(CC/N=C(/NN)NC(C)C)c1
InChIInChI=1S/C13H22N4O/c1-10(2)16-13(17-14)15-8-7-11-5-4-6-12(9-11)18-3/h4-6,9-10H,7-8,14H2,1-3H3,(H2,15,16,17)
InChIKeyOBFJZGAOQBXOOH-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.05
Rot. Bonds5

About 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine

1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine (PubChem CID 114009531) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine
PubChem CID114009531
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine
SMILESCOc1cccc(CC/N=C(/NN)NC(C)C)c1
InChIInChI=1S/C13H22N4O/c1-10(2)16-13(17-14)15-8-7-11-5-4-6-12(9-11)18-3/h4-6,9-10H,7-8,14H2,1-3H3,(H2,15,16,17)
InChIKeyOBFJZGAOQBXOOH-UHFFFAOYSA-N
XLogP1.05
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-amino-2-(2-phenylethyl)-3-propan-2-ylguanidine
CID 116512281
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131
N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanimidamide
CID 114009617
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
CID 111134069
1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
CID 116512106
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002379
1-amino-2-[2-(2-fluorophenyl)ethyl]-3-propan-2-ylguanidine
CID 116512072
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine (CID 114009531) is 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine is COc1cccc(CC/N=C(/NN)NC(C)C)c1.
What is the InChIKey of 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine?
The InChIKey is OBFJZGAOQBXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)16-13(17-14)15-8-7-11-5-4-6-12(9-11)18-3/h4-6,9-10H,7-8,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine?
1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine has a molecular weight of 250.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(3-methoxyphenyl)ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 114009531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).