3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine

C15H31N3 — CID 109499166

IUPAC3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCC(C)(C)C
InChIInChI=1S/C15H31N3/c1-7-8-9-13-18(6)14(16-5)17-12-10-11-15(2,3)4/h7H,1,8-13H2,2-6H3,(H,16,17)
InChIKeyHXZIVZCCWZJFHF-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.29
Rot. Bonds7

About 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109499166) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109499166
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCC(C)(C)C
InChIInChI=1S/C15H31N3/c1-7-8-9-13-18(6)14(16-5)17-12-10-11-15(2,3)4/h7H,1,8-13H2,2-6H3,(H,16,17)
InChIKeyHXZIVZCCWZJFHF-UHFFFAOYSA-N
XLogP3.29
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.29
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

3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
1,2-Dimethyl-3-(4-methylpent-4-enyl)guanidine;molecular hydrogen
CID 142877495
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 109470478
1-Hept-6-enyl-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109482954
1-Hept-6-enyl-1,2-dimethyl-3-(2-methylpropyl)guanidine
CID 109482955
1-Hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 109482958
1-Hept-6-enyl-1,2-dimethyl-3-propylguanidine
CID 109482959
3-(Cyclopropylmethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483025
3-Ethyl-1-hept-6-enyl-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 109483200
3-Ethyl-1-hept-6-enyl-1-methyl-2-prop-2-enylguanidine
CID 109483201
2-(Cyclopropylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483275

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109499166) is 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCCC(C)(C)C.
What is the InChIKey of 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is HXZIVZCCWZJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-7-8-9-13-18(6)14(16-5)17-12-10-11-15(2,3)4/h7H,1,8-13H2,2-6H3,(H,16,17).
What are the key properties of 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 253.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).