1,2-dimethyl-3-[4-(methylamino)butyl]guanidine

C8H20N4 — CID 21061238

IUPAC1,2-dimethyl-3-[4-(methylamino)butyl]guanidine
SMILESC/N=C(\NC)NCCCCNC
InChIInChI=1S/C8H20N4/c1-9-6-4-5-7-12-8(10-2)11-3/h9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyGRNLYUJSSNUAJC-UHFFFAOYSA-N
MW172.28 g/mol
LogP-0.22
Rot. Bonds5

About 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine

1,2-dimethyl-3-[4-(methylamino)butyl]guanidine (PubChem CID 21061238) has the molecular formula C8H20N4 and a molecular weight of 172.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-(methylamino)butyl]guanidine
PubChem CID21061238
Molecular FormulaC8H20N4
Molecular Weight172.28 g/mol
Exact Mass172.17
IUPAC Name1,2-dimethyl-3-[4-(methylamino)butyl]guanidine
SMILESC/N=C(\NC)NCCCCNC
InChIInChI=1S/C8H20N4/c1-9-6-4-5-7-12-8(10-2)11-3/h9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyGRNLYUJSSNUAJC-UHFFFAOYSA-N
XLogP-0.22
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine (CID 21061238) is 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine is C/N=C(\NC)NCCCCNC.
What is the InChIKey of 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine?
The InChIKey is GRNLYUJSSNUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4/c1-9-6-4-5-7-12-8(10-2)11-3/h9H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine?
1,2-dimethyl-3-[4-(methylamino)butyl]guanidine has a molecular weight of 172.28 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-(methylamino)butyl]guanidine is sourced from PubChem (CID 21061238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).