N-(3-hydroxybutyl)-N-methylnitrous amide

C5H12N2O2 — CID 145274513

IUPACN-(3-hydroxybutyl)-N-methylnitrous amide
SMILESCC(O)CCN(C)N=O
InChIInChI=1S/C5H12N2O2/c1-5(8)3-4-7(2)6-9/h5,8H,3-4H2,1-2H3
InChIKeyRLSAUWOHLUUBGF-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.37
Rot. Bonds4

About N-(3-hydroxybutyl)-N-methylnitrous amide

N-(3-hydroxybutyl)-N-methylnitrous amide (PubChem CID 145274513) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-N-methylnitrous amide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-N-methylnitrous amide
PubChem CID145274513
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC NameN-(3-hydroxybutyl)-N-methylnitrous amide
SMILESCC(O)CCN(C)N=O
InChIInChI=1S/C5H12N2O2/c1-5(8)3-4-7(2)6-9/h5,8H,3-4H2,1-2H3
InChIKeyRLSAUWOHLUUBGF-UHFFFAOYSA-N
XLogP0.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Nitrosomethyl-(3-hydroxypropyl)amine
CID 125833
1-(Methylnitrosoamino)-2-propanol
CID 107719
Butyl(3-hydroxypropyl)nitrosamine
CID 3035031
2-Butanol, 4-(butylnitrosoamino)-
CID 38704
N-Ethyl-N-(3-hydroxypropyl)nitrosamine
CID 119289
3-(Methylnitrosoamino)-1,2-propanediol
CID 128823
2-Pentanol, 5-(methylnitrosoamino)-
CID 175643
N-(1-hydroxypropyl)-N-propylnitrous amide
CID 154700069
Bis(2-hydroxybutyl)nitrosamine
CID 60150
N-Methyl-N-(4-hydroxybutyl)nitrosamine
CID 40185
N-Butyl-N-(2-hydroxybutyl)nitrosamine
CID 41490
Methyl-2-hydroxypentylnitrosamine
CID 3015879

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-N-methylnitrous amide?
The IUPAC name of N-(3-hydroxybutyl)-N-methylnitrous amide (CID 145274513) is N-(3-hydroxybutyl)-N-methylnitrous amide.
What is the SMILES notation for N-(3-hydroxybutyl)-N-methylnitrous amide?
The canonical SMILES for N-(3-hydroxybutyl)-N-methylnitrous amide is CC(O)CCN(C)N=O.
What is the InChIKey of N-(3-hydroxybutyl)-N-methylnitrous amide?
The InChIKey is RLSAUWOHLUUBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-5(8)3-4-7(2)6-9/h5,8H,3-4H2,1-2H3.
What are the key properties of N-(3-hydroxybutyl)-N-methylnitrous amide?
N-(3-hydroxybutyl)-N-methylnitrous amide has a molecular weight of 132.16 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-N-methylnitrous amide is sourced from PubChem (CID 145274513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).