1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine

C13H29N3O — CID 110944688

IUPAC1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC(C)CC
InChIInChI=1S/C13H29N3O/c1-5-7-10-17-11-8-9-15-13(14-4)16-12(3)6-2/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyOUPBDLADMVMMDN-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.16
Rot. Bonds9

About 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine

1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine (PubChem CID 110944688) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
PubChem CID110944688
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NC(C)CC
InChIInChI=1S/C13H29N3O/c1-5-7-10-17-11-8-9-15-13(14-4)16-12(3)6-2/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyOUPBDLADMVMMDN-UHFFFAOYSA-N
XLogP2.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.16
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-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111499351
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110944370
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-butan-2-yl-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 110946213
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine (CID 110944688) is 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine is CCCCOCCCN/C(=N\C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine?
The InChIKey is OUPBDLADMVMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-5-7-10-17-11-8-9-15-13(14-4)16-12(3)6-2/h12H,5-11H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine?
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine has a molecular weight of 243.39 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).