1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine

C10H22N4 — CID 118489737

IUPAC1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine
SMILESC/C=C/N/C(=N\C)N(C)CCC(C)N
InChIInChI=1S/C10H22N4/c1-5-7-13-10(12-3)14(4)8-6-9(2)11/h5,7,9H,6,8,11H2,1-4H3,(H,12,13)/b7-5+
InChIKeyITJYQJQYXFCHSN-FNORWQNLSA-N
MW198.31 g/mol
LogP0.76
Rot. Bonds4

About 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine

1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine (PubChem CID 118489737) has the molecular formula C10H22N4 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine.

Molecular Properties

Compound Name1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine
PubChem CID118489737
Molecular FormulaC10H22N4
Molecular Weight198.31 g/mol
Exact Mass198.18
IUPAC Name1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine
SMILESC/C=C/N/C(=N\C)N(C)CCC(C)N
InChIInChI=1S/C10H22N4/c1-5-7-13-10(12-3)14(4)8-6-9(2)11/h5,7,9H,6,8,11H2,1-4H3,(H,12,13)/b7-5+
InChIKeyITJYQJQYXFCHSN-FNORWQNLSA-N
XLogP0.76
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine?
The IUPAC name of 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine (CID 118489737) is 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine.
What is the SMILES notation for 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine?
The canonical SMILES for 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine is C/C=C/N/C(=N\C)N(C)CCC(C)N.
What is the InChIKey of 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine?
The InChIKey is ITJYQJQYXFCHSN-FNORWQNLSA-N. The full InChI is InChI=1S/C10H22N4/c1-5-7-13-10(12-3)14(4)8-6-9(2)11/h5,7,9H,6,8,11H2,1-4H3,(H,12,13)/b7-5+.
What are the key properties of 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine?
1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine has a molecular weight of 198.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminobutyl)-1,2-dimethyl-3-[(E)-prop-1-enyl]guanidine is sourced from PubChem (CID 118489737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).