1-methyl-1-(2-methylbutyl)-2-phenylguanidine

C13H21N3 — CID 62363380

IUPAC1-methyl-1-(2-methylbutyl)-2-phenylguanidine
SMILESCCC(C)CN(C)/C(N)=N/c1ccccc1
InChIInChI=1S/C13H21N3/c1-4-11(2)10-16(3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyUBHXDIQQWXJQMB-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.61
Rot. Bonds4

About 1-methyl-1-(2-methylbutyl)-2-phenylguanidine

1-methyl-1-(2-methylbutyl)-2-phenylguanidine (PubChem CID 62363380) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-methyl-1-(2-methylbutyl)-2-phenylguanidine.

Molecular Properties

Compound Name1-methyl-1-(2-methylbutyl)-2-phenylguanidine
PubChem CID62363380
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-methyl-1-(2-methylbutyl)-2-phenylguanidine
SMILESCCC(C)CN(C)/C(N)=N/c1ccccc1
InChIInChI=1S/C13H21N3/c1-4-11(2)10-16(3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyUBHXDIQQWXJQMB-UHFFFAOYSA-N
XLogP2.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylbutyl)-2-phenylguanidine?
The IUPAC name of 1-methyl-1-(2-methylbutyl)-2-phenylguanidine (CID 62363380) is 1-methyl-1-(2-methylbutyl)-2-phenylguanidine.
What is the SMILES notation for 1-methyl-1-(2-methylbutyl)-2-phenylguanidine?
The canonical SMILES for 1-methyl-1-(2-methylbutyl)-2-phenylguanidine is CCC(C)CN(C)/C(N)=N/c1ccccc1.
What is the InChIKey of 1-methyl-1-(2-methylbutyl)-2-phenylguanidine?
The InChIKey is UBHXDIQQWXJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-11(2)10-16(3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15).
What are the key properties of 1-methyl-1-(2-methylbutyl)-2-phenylguanidine?
1-methyl-1-(2-methylbutyl)-2-phenylguanidine has a molecular weight of 219.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylbutyl)-2-phenylguanidine is sourced from PubChem (CID 62363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).