1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine

C13H27N3 — CID 109495987

IUPAC1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCCC
InChIInChI=1S/C13H27N3/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2/h6H,2,5,7-12H2,1,3-4H3,(H,14,15)
InChIKeyWZZJRSYFIFSMGM-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.65
Rot. Bonds8

About 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine

1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine (PubChem CID 109495987) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine
PubChem CID109495987
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCCC
InChIInChI=1S/C13H27N3/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2/h6H,2,5,7-12H2,1,3-4H3,(H,14,15)
InChIKeyWZZJRSYFIFSMGM-UHFFFAOYSA-N
XLogP2.65
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-(4-Aminobutyl)-3-but-3-en-1-ylguanidine
CID 137234568
2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine (CID 109495987) is 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine is C=CCCCN(C)/C(=N/C)NCCCCC.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine?
The InChIKey is WZZJRSYFIFSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2/h6H,2,5,7-12H2,1,3-4H3,(H,14,15).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine?
1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine is sourced from PubChem (CID 109495987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).