1-butan-2-yl-3-hexyl-2-methylguanidine

C12H27N3 — CID 110944622

IUPAC1-butan-2-yl-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NC(C)CC
InChIInChI=1S/C12H27N3/c1-5-7-8-9-10-14-12(13-4)15-11(3)6-2/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyHOOMYOKGNMBLBJ-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.53
Rot. Bonds7

About 1-butan-2-yl-3-hexyl-2-methylguanidine

1-butan-2-yl-3-hexyl-2-methylguanidine (PubChem CID 110944622) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-butan-2-yl-3-hexyl-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-hexyl-2-methylguanidine
PubChem CID110944622
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1-butan-2-yl-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NC(C)CC
InChIInChI=1S/C12H27N3/c1-5-7-8-9-10-14-12(13-4)15-11(3)6-2/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyHOOMYOKGNMBLBJ-UHFFFAOYSA-N
XLogP2.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.53
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

1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-butan-2-yl-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 110946325
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-butan-2-yl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110944263
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110944370
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-hexyl-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-hexyl-2-methylguanidine (CID 110944622) is 1-butan-2-yl-3-hexyl-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-hexyl-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-hexyl-2-methylguanidine is CCCCCCN/C(=N\C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-hexyl-2-methylguanidine?
The InChIKey is HOOMYOKGNMBLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-5-7-8-9-10-14-12(13-4)15-11(3)6-2/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-hexyl-2-methylguanidine?
1-butan-2-yl-3-hexyl-2-methylguanidine has a molecular weight of 213.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-hexyl-2-methylguanidine is sourced from PubChem (CID 110944622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).