1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide

C12H28IN3O — CID 110029189

IUPAC1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCOC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-4-5-8-14-12(13)15-9-6-7-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H
InChIKeyNCRLKLRGYGCDSV-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.51
Rot. Bonds9

About 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide

1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide (PubChem CID 110029189) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
PubChem CID110029189
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCOC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-4-5-8-14-12(13)15-9-6-7-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H
InChIKeyNCRLKLRGYGCDSV-UHFFFAOYSA-N
XLogP2.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032724
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
1,2-dibutylguanidine;phosphoric acid
CID 166600390
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-butyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066546
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide (CID 110029189) is 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide is CCCCN/C(N)=N/CCCCOC(C)C.I.
What is the InChIKey of 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The InChIKey is NCRLKLRGYGCDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-4-5-8-14-12(13)15-9-6-7-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 110029189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).