Biguanide, 1-isopentyl-1-methyl-, monohydrochloride

C8H20ClN5 — CID 145945242

IUPAC3-(diaminomethylidene)-1-methyl-1-(3-methylbutyl)guanidine;hydrochloride
SMILESCC(C)CCN(C)C(=N)N=C(N)N.Cl
InChIInChI=1S/C8H19N5.ClH/c1-6(2)4-5-13(3)8(11)12-7(9)10;/h6H,4-5H2,1-3H3,(H5,9,10,11,12);1H
InChIKeyCPUVHJFMPJZVPR-UHFFFAOYSA-N
MW221.73 g/mol
LogP—
Rot. Bonds5

About Biguanide, 1-isopentyl-1-methyl-, monohydrochloride

Biguanide, 1-isopentyl-1-methyl-, monohydrochloride (PubChem CID 145945242) has the molecular formula C8H20ClN5 and a molecular weight of 221.73 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-(3-methylbutyl)guanidine;hydrochloride.

Molecular Properties

Compound NameBiguanide, 1-isopentyl-1-methyl-, monohydrochloride
PubChem CID145945242
Molecular FormulaC8H20ClN5
Molecular Weight221.73 g/mol
Exact Mass221.14
IUPAC Name3-(diaminomethylidene)-1-methyl-1-(3-methylbutyl)guanidine;hydrochloride
SMILESCC(C)CCN(C)C(=N)N=C(N)N.Cl
InChIInChI=1S/C8H19N5.ClH/c1-6(2)4-5-13(3)8(11)12-7(9)10;/h6H,4-5H2,1-3H3,(H5,9,10,11,12);1H
InChIKeyCPUVHJFMPJZVPR-UHFFFAOYSA-N
XLogP—
TPSA91.50 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
H-Bond Donors ≤ 54
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

N,N-dibutylimidodicarbonimidic diamide
CID 58400
N,N-diisoamyl-guanidine
CID 103670835
Biguanide, 1-butyl-1-methyl-, monohydrochloride
CID 176518466
1-Isoamylbiguanide monohydrochloride
CID 176527791
Guanidine, 1-(4-aminobutyl)-1-isopentyl-
CID 560148
salzsaure Isobutylbiguanid
CID 129648133
1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine
CID 9570964
N1,N1,N5,N5-tetrakis(n-butyl)biguanide hydrochloride
CID 11971743
Biguanide, 1-methyl-1-pentyl-, monohydrochloride
CID 176525741
Biguanide, 1-isobutyl-1-methyl-, monohydrochloride
CID 176529364
Biguanide, 1-(2-methylbutyl)-, monohydrochloride
CID 176530840
1,1-Dibutylbiguanide hydrochloride
CID 71332599

Frequently Asked Questions

What is the IUPAC name of Biguanide, 1-isopentyl-1-methyl-, monohydrochloride?
The IUPAC name of Biguanide, 1-isopentyl-1-methyl-, monohydrochloride (CID 145945242) is 3-(diaminomethylidene)-1-methyl-1-(3-methylbutyl)guanidine;hydrochloride.
What is the SMILES notation for Biguanide, 1-isopentyl-1-methyl-, monohydrochloride?
The canonical SMILES for Biguanide, 1-isopentyl-1-methyl-, monohydrochloride is CC(C)CCN(C)C(=N)N=C(N)N.Cl.
What is the InChIKey of Biguanide, 1-isopentyl-1-methyl-, monohydrochloride?
The InChIKey is CPUVHJFMPJZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-6(2)4-5-13(3)8(11)12-7(9)10;/h6H,4-5H2,1-3H3,(H5,9,10,11,12);1H.
What are the key properties of Biguanide, 1-isopentyl-1-methyl-, monohydrochloride?
Biguanide, 1-isopentyl-1-methyl-, monohydrochloride has a molecular weight of 221.73 g/mol, XLogP of not available, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Biguanide, 1-isopentyl-1-methyl-, monohydrochloride is sourced from PubChem (CID 145945242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).