2-(4,4-dimethylpentyl)-1,3-diethylguanidine

C12H27N3 — CID 111444529

IUPAC2-(4,4-dimethylpentyl)-1,3-diethylguanidine
SMILESCCNC(=NCCCC(C)(C)C)NCC
InChIInChI=1S/C12H27N3/c1-6-13-11(14-7-2)15-10-8-9-12(3,4)5/h6-10H2,1-5H3,(H2,13,14,15)
InChIKeyNSOFWQFNHPIUOB-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.39
Rot. Bonds5

About 2-(4,4-dimethylpentyl)-1,3-diethylguanidine

2-(4,4-dimethylpentyl)-1,3-diethylguanidine (PubChem CID 111444529) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1,3-diethylguanidine.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1,3-diethylguanidine
PubChem CID111444529
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-(4,4-dimethylpentyl)-1,3-diethylguanidine
SMILESCCNC(=NCCCC(C)(C)C)NCC
InChIInChI=1S/C12H27N3/c1-6-13-11(14-7-2)15-10-8-9-12(3,4)5/h6-10H2,1-5H3,(H2,13,14,15)
InChIKeyNSOFWQFNHPIUOB-UHFFFAOYSA-N
XLogP2.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111637964
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
N-[N-acetyl-N'-(4,4-dimethylpentyl)carbamimidoyl]acetamide
CID 59464026
1-amino-3-ethyl-2-(4,4,4-trifluorobutyl)guanidine
CID 104888051
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
CID 111760661
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-hexylguanidine
CID 111761467
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
1-amino-2-butyl-3-(3,3-dimethylbutyl)guanidine
CID 104888851
1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
CID 129026582

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1,3-diethylguanidine?
The IUPAC name of 2-(4,4-dimethylpentyl)-1,3-diethylguanidine (CID 111444529) is 2-(4,4-dimethylpentyl)-1,3-diethylguanidine.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1,3-diethylguanidine?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1,3-diethylguanidine is CCNC(=NCCCC(C)(C)C)NCC.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1,3-diethylguanidine?
The InChIKey is NSOFWQFNHPIUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-6-13-11(14-7-2)15-10-8-9-12(3,4)5/h6-10H2,1-5H3,(H2,13,14,15).
What are the key properties of 2-(4,4-dimethylpentyl)-1,3-diethylguanidine?
2-(4,4-dimethylpentyl)-1,3-diethylguanidine has a molecular weight of 213.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1,3-diethylguanidine is sourced from PubChem (CID 111444529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).