N-hydroperoxybutan-1-amine

C4H11NO2 — CID 20810566

IUPACN-hydroperoxybutan-1-amine
SMILESCCCCNOO
InChIInChI=1S/C4H11NO2/c1-2-3-4-5-7-6/h5-6H,2-4H2,1H3
InChIKeyHPUBAMFYNVISRM-UHFFFAOYSA-N
MW105.14 g/mol
LogP0.78
Rot. Bonds4

About N-hydroperoxybutan-1-amine

N-hydroperoxybutan-1-amine (PubChem CID 20810566) has the molecular formula C4H11NO2 and a molecular weight of 105.14 g/mol. Its IUPAC name is N-hydroperoxybutan-1-amine.

Molecular Properties

Compound NameN-hydroperoxybutan-1-amine
PubChem CID20810566
Molecular FormulaC4H11NO2
Molecular Weight105.14 g/mol
Exact Mass105.08
IUPAC NameN-hydroperoxybutan-1-amine
SMILESCCCCNOO
InChIInChI=1S/C4H11NO2/c1-2-3-4-5-7-6/h5-6H,2-4H2,1H3
InChIKeyHPUBAMFYNVISRM-UHFFFAOYSA-N
XLogP0.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroperoxybutan-1-amine?
The IUPAC name of N-hydroperoxybutan-1-amine (CID 20810566) is N-hydroperoxybutan-1-amine.
What is the SMILES notation for N-hydroperoxybutan-1-amine?
The canonical SMILES for N-hydroperoxybutan-1-amine is CCCCNOO.
What is the InChIKey of N-hydroperoxybutan-1-amine?
The InChIKey is HPUBAMFYNVISRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2/c1-2-3-4-5-7-6/h5-6H,2-4H2,1H3.
What are the key properties of N-hydroperoxybutan-1-amine?
N-hydroperoxybutan-1-amine has a molecular weight of 105.14 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroperoxybutan-1-amine is sourced from PubChem (CID 20810566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).