1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine

C12H25N3 — CID 111637998

IUPAC1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCC(C)(C)C
InChIInChI=1S/C12H25N3/c1-10(2)9-15-11(13)14-8-6-7-12(3,4)5/h1,6-9H2,2-5H3,(H3,13,14,15)
InChIKeyCJDJWMFULDJPNS-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.29
Rot. Bonds5

About 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine

1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111637998) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
PubChem CID111637998
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCC(C)(C)C
InChIInChI=1S/C12H25N3/c1-10(2)9-15-11(13)14-8-6-7-12(3,4)5/h1,6-9H2,2-5H3,(H3,13,14,15)
InChIKeyCJDJWMFULDJPNS-UHFFFAOYSA-N
XLogP2.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine (CID 111637998) is 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is CJDJWMFULDJPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-10(2)9-15-11(13)14-8-6-7-12(3,4)5/h1,6-9H2,2-5H3,(H3,13,14,15).
What are the key properties of 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine?
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 211.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111637998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).