1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine

C13H28N4 — CID 110980505

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCN(CC)CC
InChIInChI=1S/C13H28N4/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3/h5H,1,6-12H2,2-4H3,(H2,14,15,16)
InChIKeyHDJKTAWYVRPXFX-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.46
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine

1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980505) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980505
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCN(CC)CC
InChIInChI=1S/C13H28N4/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3/h5H,1,6-12H2,2-4H3,(H2,14,15,16)
InChIKeyHDJKTAWYVRPXFX-UHFFFAOYSA-N
XLogP1.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Guanidine, N-(4-aminobutyl)-N'-(3-methyl-2-buten-1-yl)-
CID 10081459
1-Allyl-3-(4-aminobutyl)guanidine
CID 135469301
1-(4-Carbamimidamidobutyl)-3-(3-methylbut-2-en-1-yl)guanidine
CID 44221328
1-(4-Aminobutyl)-3-but-3-en-1-ylguanidine
CID 137234568
6-fluoro-2-N,4-N,4-N,6-tetrakis(prop-2-enyl)-1H-1,3,5-triazine-2,4-diamine
CID 176530661
2,3-Di(propan-2-yl)-1,1-bis(prop-2-enyl)guanidine
CID 11528677
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982048
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 110982049
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925863
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 136925864
1-Butyl-3-(2-fluoroprop-2-enyl)-2-methyl-1-propylguanidine
CID 166131719
2-(diethylamino)-6-(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
CID 17841721

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine (CID 110980505) is 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is HDJKTAWYVRPXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-5-10-15-13(14-4)16-11-8-9-12-17(6-2)7-3/h5H,1,6-12H2,2-4H3,(H2,14,15,16).
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine?
1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 240.39 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).