1-[1-(4-methylphenyl)ethyl]-2-propylguanidine

C13H21N3 — CID 62362034

IUPAC1-[1-(4-methylphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NC(C)c1ccc(C)cc1
InChIInChI=1S/C13H21N3/c1-4-9-15-13(14)16-11(3)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16)
InChIKeyATYVYDKPKBILQA-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.37
Rot. Bonds4

About 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine

1-[1-(4-methylphenyl)ethyl]-2-propylguanidine (PubChem CID 62362034) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-2-propylguanidine
PubChem CID62362034
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-[1-(4-methylphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NC(C)c1ccc(C)cc1
InChIInChI=1S/C13H21N3/c1-4-9-15-13(14)16-11(3)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16)
InChIKeyATYVYDKPKBILQA-UHFFFAOYSA-N
XLogP2.37
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenylethyl)-2-propylguanidine
CID 62361721
2-propyl-1-(1-thiophen-2-ylethyl)guanidine
CID 62363953
2-cyclopropyl-1-[1-(4-methylphenyl)ethyl]guanidine
CID 62362254
1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 55064342
N'-[1-(4-methylphenyl)ethyl]oxamide
CID 69272528
(2R)-2-amino-N-[1-(4-methylphenyl)ethyl]pentanamide
CID 103794630
1-(4-hydroxybutan-2-yl)-2-propylguanidine
CID 83177933
1-amino-2-[1-(4-methylphenyl)ethyl]guanidine
CID 64866886
(2S)-2-amino-N-[1-(4-methylphenyl)ethyl]propanamide
CID 61147129
2-(4-aminophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 60927303
3-amino-2-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 81356180
N-[(1R)-1-(4-methylphenyl)ethyl]-2-propoxyacetamide
CID 107941740

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine (CID 62362034) is 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine is CCC/N=C(\N)NC(C)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine?
The InChIKey is ATYVYDKPKBILQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-9-15-13(14)16-11(3)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine?
1-[1-(4-methylphenyl)ethyl]-2-propylguanidine has a molecular weight of 219.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 62362034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).