1,2-dibutylguanidine

C9H21N3 — CID 14771682

IUPAC1,2-dibutylguanidine
SMILESCCCC/N=C(\N)NCCCC
InChIInChI=1S/C9H21N3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyHXEJAEDEMWCUTP-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.49
Rot. Bonds6

About 1,2-dibutylguanidine

1,2-dibutylguanidine (PubChem CID 14771682) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1,2-dibutylguanidine.

Molecular Properties

Compound Name1,2-dibutylguanidine
PubChem CID14771682
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1,2-dibutylguanidine
SMILESCCCC/N=C(\N)NCCCC
InChIInChI=1S/C9H21N3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyHXEJAEDEMWCUTP-UHFFFAOYSA-N
XLogP1.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-dibutylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N',N''-tris(propan-2-yl)guanidine
CID 547015
Etoformin
CID 170347
Guanidine, N,N'-bis(1-methylethyl)-
CID 198192
N-(4-Aminobutyl)-N'-methylguanidine
CID 196509
Etoformin Hydrochloride
CID 170346
N-(4-carbamimidamidobutyl)guanidine
CID 176519214
N,N'-Dibutyltriimidodicarbonic diamide--hydrogen chloride (1/1)
CID 9570960
Biguanide, 1-pentyl-, monohydrochloride
CID 9570188
1-Hexylbiguanide hydrochloride
CID 9570192
Biguanide, 1,1-dibutyl-, monohydrochloride
CID 9570959
Biguanide, 1,1,5-tributyl-, monohydrochloride
CID 9570963
1-Butyl-3-(diaminomethylidene)guanidine
CID 176521725

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutylguanidine?
The IUPAC name of 1,2-dibutylguanidine (CID 14771682) is 1,2-dibutylguanidine.
What is the SMILES notation for 1,2-dibutylguanidine?
The canonical SMILES for 1,2-dibutylguanidine is CCCC/N=C(\N)NCCCC.
What is the InChIKey of 1,2-dibutylguanidine?
The InChIKey is HXEJAEDEMWCUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3,(H3,10,11,12).
What are the key properties of 1,2-dibutylguanidine?
1,2-dibutylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutylguanidine is sourced from PubChem (CID 14771682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).