1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine

C9H21N3O2 — CID 107865986

IUPAC1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine
SMILESCCC(CO)(CO)N/C(N)=N/C(C)C
InChIInChI=1S/C9H21N3O2/c1-4-9(5-13,6-14)12-8(10)11-7(2)3/h7,13-14H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyTYFZLFMJDTUSCM-UHFFFAOYSA-N
MW203.29 g/mol
LogP-0.57
Rot. Bonds5

About 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine (PubChem CID 107865986) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine
PubChem CID107865986
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine
SMILESCCC(CO)(CO)N/C(N)=N/C(C)C
InChIInChI=1S/C9H21N3O2/c1-4-9(5-13,6-14)12-8(10)11-7(2)3/h7,13-14H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyTYFZLFMJDTUSCM-UHFFFAOYSA-N
XLogP-0.57
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)pentan-3-yl]-2-propylguanidine
CID 62519833
1-(3-ethylpentan-3-yl)-2-methylguanidine
CID 65042338
N'-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]propanimidamide
CID 77028871
2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexanecarboxamide
CID 59903021
2-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylpentanamide
CID 114010603
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylpentanamide
CID 107865586
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 103891023
4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide
CID 107865545

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine (CID 107865986) is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine is CCC(CO)(CO)N/C(N)=N/C(C)C.
What is the InChIKey of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine?
The InChIKey is TYFZLFMJDTUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-4-9(5-13,6-14)12-8(10)11-7(2)3/h7,13-14H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine?
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine has a molecular weight of 203.29 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine is sourced from PubChem (CID 107865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).