1-butan-2-yl-1-methyl-2-propylguanidine

C9H21N3 — CID 62359367

IUPAC1-butan-2-yl-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)C(C)CC
InChIInChI=1S/C9H21N3/c1-5-7-11-9(10)12(4)8(3)6-2/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeySXRCEDGZXDMTPI-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.44
Rot. Bonds4

About 1-butan-2-yl-1-methyl-2-propylguanidine

1-butan-2-yl-1-methyl-2-propylguanidine (PubChem CID 62359367) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1-butan-2-yl-1-methyl-2-propylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-1-methyl-2-propylguanidine
PubChem CID62359367
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1-butan-2-yl-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)C(C)CC
InChIInChI=1S/C9H21N3/c1-5-7-11-9(10)12(4)8(3)6-2/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeySXRCEDGZXDMTPI-UHFFFAOYSA-N
XLogP1.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.44
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'}

Analyze 1-butan-2-yl-1-methyl-2-propylguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-methyl-2-propylguanidine?
The IUPAC name of 1-butan-2-yl-1-methyl-2-propylguanidine (CID 62359367) is 1-butan-2-yl-1-methyl-2-propylguanidine.
What is the SMILES notation for 1-butan-2-yl-1-methyl-2-propylguanidine?
The canonical SMILES for 1-butan-2-yl-1-methyl-2-propylguanidine is CCC/N=C(\N)N(C)C(C)CC.
What is the InChIKey of 1-butan-2-yl-1-methyl-2-propylguanidine?
The InChIKey is SXRCEDGZXDMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-5-7-11-9(10)12(4)8(3)6-2/h8H,5-7H2,1-4H3,(H2,10,11).
What are the key properties of 1-butan-2-yl-1-methyl-2-propylguanidine?
1-butan-2-yl-1-methyl-2-propylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-methyl-2-propylguanidine is sourced from PubChem (CID 62359367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).