3-imino-4-methylpentan-2-ol

C6H13NO — CID 88890997

IUPAC3-imino-4-methylpentan-2-ol
SMILES[H]/N=C(\C(C)C)C(C)O
InChIInChI=1S/C6H13NO/c1-4(2)6(7)5(3)8/h4-5,7-8H,1-3H3/b7-6+
InChIKeyBJLDULNQIBYPST-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.04
Rot. Bonds2

About 3-imino-4-methylpentan-2-ol

3-imino-4-methylpentan-2-ol (PubChem CID 88890997) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-imino-4-methylpentan-2-ol.

Molecular Properties

Compound Name3-imino-4-methylpentan-2-ol
PubChem CID88890997
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3-imino-4-methylpentan-2-ol
SMILES[H]/N=C(\C(C)C)C(C)O
InChIInChI=1S/C6H13NO/c1-4(2)6(7)5(3)8/h4-5,7-8H,1-3H3/b7-6+
InChIKeyBJLDULNQIBYPST-VOTSOKGWSA-N
XLogP1.04
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methylpentan-2-ol?
The IUPAC name of 3-imino-4-methylpentan-2-ol (CID 88890997) is 3-imino-4-methylpentan-2-ol.
What is the SMILES notation for 3-imino-4-methylpentan-2-ol?
The canonical SMILES for 3-imino-4-methylpentan-2-ol is [H]/N=C(\C(C)C)C(C)O.
What is the InChIKey of 3-imino-4-methylpentan-2-ol?
The InChIKey is BJLDULNQIBYPST-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-4(2)6(7)5(3)8/h4-5,7-8H,1-3H3/b7-6+.
What are the key properties of 3-imino-4-methylpentan-2-ol?
3-imino-4-methylpentan-2-ol has a molecular weight of 115.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methylpentan-2-ol is sourced from PubChem (CID 88890997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).