1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine

C13H21N3 — CID 110919328

IUPAC1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccccc1C
InChIInChI=1S/C13H21N3/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16)
InChIKeyPXSZYMRHPWAPAI-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.20
Rot. Bonds4

About 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine

1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 110919328) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
PubChem CID110919328
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccccc1C
InChIInChI=1S/C13H21N3/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16)
InChIKeyPXSZYMRHPWAPAI-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine
CID 111414913
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-butan-2-yl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110920420
1,2-bis[(2-methylphenyl)methyl]guanidine
CID 19974401
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
1-butan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110919796
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
1-(diaminomethylideneamino)-2-[(2-methylphenyl)methyl]guanidine;hydrochloride
CID 175917491

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine (CID 110919328) is 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine is CCC(C)N/C(N)=N/Cc1ccccc1C.
What is the InChIKey of 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is PXSZYMRHPWAPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine?
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 219.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 110919328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).