1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine

C10H23N3O — CID 62519833

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine
SMILESCCC/N=C(\N)NC(CC)(CC)CO
InChIInChI=1S/C10H23N3O/c1-4-7-12-9(11)13-10(5-2,6-3)8-14/h14H,4-8H2,1-3H3,(H3,11,12,13)
InChIKeyWKERTSPTMGPGCJ-UHFFFAOYSA-N
MW201.31 g/mol
LogP0.85
Rot. Bonds6

About 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine

1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine (PubChem CID 62519833) has the molecular formula C10H23N3O and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine
PubChem CID62519833
Molecular FormulaC10H23N3O
Molecular Weight201.31 g/mol
Exact Mass201.18
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine
SMILESCCC/N=C(\N)NC(CC)(CC)CO
InChIInChI=1S/C10H23N3O/c1-4-7-12-9(11)13-10(5-2,6-3)8-14/h14H,4-8H2,1-3H3,(H3,11,12,13)
InChIKeyWKERTSPTMGPGCJ-UHFFFAOYSA-N
XLogP0.85
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine (CID 62519833) is 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine is CCC/N=C(\N)NC(CC)(CC)CO.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine?
The InChIKey is WKERTSPTMGPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O/c1-4-7-12-9(11)13-10(5-2,6-3)8-14/h14H,4-8H2,1-3H3,(H3,11,12,13).
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine?
1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine has a molecular weight of 201.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine is sourced from PubChem (CID 62519833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).