N-ethyl-3-nitrosopropan-1-amine

C5H12N2O — CID 71650609

IUPACN-ethyl-3-nitrosopropan-1-amine
SMILESCCNCCCN=O
InChIInChI=1S/C5H12N2O/c1-2-6-4-3-5-7-8/h6H,2-5H2,1H3
InChIKeyQVRRYTNPHPZSQT-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.75
Rot. Bonds5

About N-ethyl-3-nitrosopropan-1-amine

N-ethyl-3-nitrosopropan-1-amine (PubChem CID 71650609) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is N-ethyl-3-nitrosopropan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-nitrosopropan-1-amine
PubChem CID71650609
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC NameN-ethyl-3-nitrosopropan-1-amine
SMILESCCNCCCN=O
InChIInChI=1S/C5H12N2O/c1-2-6-4-3-5-7-8/h6H,2-5H2,1H3
InChIKeyQVRRYTNPHPZSQT-UHFFFAOYSA-N
XLogP0.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitrosopropan-1-amine?
The IUPAC name of N-ethyl-3-nitrosopropan-1-amine (CID 71650609) is N-ethyl-3-nitrosopropan-1-amine.
What is the SMILES notation for N-ethyl-3-nitrosopropan-1-amine?
The canonical SMILES for N-ethyl-3-nitrosopropan-1-amine is CCNCCCN=O.
What is the InChIKey of N-ethyl-3-nitrosopropan-1-amine?
The InChIKey is QVRRYTNPHPZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-2-6-4-3-5-7-8/h6H,2-5H2,1H3.
What are the key properties of N-ethyl-3-nitrosopropan-1-amine?
N-ethyl-3-nitrosopropan-1-amine has a molecular weight of 116.16 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitrosopropan-1-amine is sourced from PubChem (CID 71650609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).