3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine

C13H20N4 — CID 116513735

IUPAC3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine
SMILESCCN(/C(=N/C1CC1)NN)c1cccc(C)c1
InChIInChI=1S/C13H20N4/c1-3-17(12-6-4-5-10(2)9-12)13(16-14)15-11-7-8-11/h4-6,9,11H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeyNQYYCDIFFIXSFT-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.80
Rot. Bonds3

About 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine

3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine (PubChem CID 116513735) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine
PubChem CID116513735
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine
SMILESCCN(/C(=N/C1CC1)NN)c1cccc(C)c1
InChIInChI=1S/C13H20N4/c1-3-17(12-6-4-5-10(2)9-12)13(16-14)15-11-7-8-11/h4-6,9,11H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeyNQYYCDIFFIXSFT-UHFFFAOYSA-N
XLogP1.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.80
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

2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine
CID 62361894
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
N-cyclopropyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108941153
3-amino-N-ethyl-N-(3-methylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119705842
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
3-[ethyl-(3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782796
N-cyclopentyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108942305
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
3-N-ethyl-3-N-(3-methylphenyl)cyclopentane-1,3-diamine
CID 79467781
2-[cyclopropyl-[ethyl-(3-methylphenyl)carbamoyl]amino]acetic acid
CID 61206742
3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine
CID 116514116

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine?
The IUPAC name of 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine (CID 116513735) is 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine?
The canonical SMILES for 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine is CCN(/C(=N/C1CC1)NN)c1cccc(C)c1.
What is the InChIKey of 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine?
The InChIKey is NQYYCDIFFIXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-3-17(12-6-4-5-10(2)9-12)13(16-14)15-11-7-8-11/h4-6,9,11H,3,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine?
3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine has a molecular weight of 232.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 116513735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).