1-butyl-1,3,3-trimethylguanidine

C8H19N3 — CID 18952266

IUPAC1-butyl-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)CCCC
InChIInChI=1S/C8H19N3/c1-5-6-7-11(4)8(9)10(2)3/h9H,5-7H2,1-4H3/b9-8+
InChIKeyDVPBRSGVCXHBQR-CMDGGOBGSA-N
MW157.26 g/mol
LogP1.21
Rot. Bonds3

About 1-butyl-1,3,3-trimethylguanidine

1-butyl-1,3,3-trimethylguanidine (PubChem CID 18952266) has the molecular formula C8H19N3 and a molecular weight of 157.26 g/mol. Its IUPAC name is 1-butyl-1,3,3-trimethylguanidine.

Molecular Properties

Compound Name1-butyl-1,3,3-trimethylguanidine
PubChem CID18952266
Molecular FormulaC8H19N3
Molecular Weight157.26 g/mol
Exact Mass157.16
IUPAC Name1-butyl-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)CCCC
InChIInChI=1S/C8H19N3/c1-5-6-7-11(4)8(9)10(2)3/h9H,5-7H2,1-4H3/b9-8+
InChIKeyDVPBRSGVCXHBQR-CMDGGOBGSA-N
XLogP1.21
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.21
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-butyl-1,3,3-trimethylguanidine?
The IUPAC name of 1-butyl-1,3,3-trimethylguanidine (CID 18952266) is 1-butyl-1,3,3-trimethylguanidine.
What is the SMILES notation for 1-butyl-1,3,3-trimethylguanidine?
The canonical SMILES for 1-butyl-1,3,3-trimethylguanidine is [H]/N=C(\N(C)C)N(C)CCCC.
What is the InChIKey of 1-butyl-1,3,3-trimethylguanidine?
The InChIKey is DVPBRSGVCXHBQR-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H19N3/c1-5-6-7-11(4)8(9)10(2)3/h9H,5-7H2,1-4H3/b9-8+.
What are the key properties of 1-butyl-1,3,3-trimethylguanidine?
1-butyl-1,3,3-trimethylguanidine has a molecular weight of 157.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,3,3-trimethylguanidine is sourced from PubChem (CID 18952266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).