1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine

C12H27N3O — CID 111236637

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NC(C)COC
InChIInChI=1S/C12H27N3O/c1-10(2)7-6-8-14-12(13-4)15-11(3)9-16-5/h10-11H,6-9H2,1-5H3,(H2,13,14,15)
InChIKeyYPPJTEIDHXHBKB-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111236637) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111236637
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NC(C)COC
InChIInChI=1S/C12H27N3O/c1-10(2)7-6-8-14-12(13-4)15-11(3)9-16-5/h10-11H,6-9H2,1-5H3,(H2,13,14,15)
InChIKeyYPPJTEIDHXHBKB-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
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'}

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Related Compounds

1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
1-[7-(dimethylamino)heptyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234938
1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010
1-(2-ethylsulfonylethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234643
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203382
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513068
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513067
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237485
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111237540

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine (CID 111236637) is 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is YPPJTEIDHXHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-10(2)7-6-8-14-12(13-4)15-11(3)9-16-5/h10-11H,6-9H2,1-5H3,(H2,13,14,15).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111236637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).