5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile

C11H22N2O — CID 62516916

IUPAC5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile
SMILESCCC(CC)(CO)NCCCCC#N
InChIInChI=1S/C11H22N2O/c1-3-11(4-2,10-14)13-9-7-5-6-8-12/h13-14H,3-7,9-10H2,1-2H3
InChIKeyWXKZLUJHFRNWHM-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.82
Rot. Bonds8

About 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile

5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile (PubChem CID 62516916) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile
PubChem CID62516916
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile
SMILESCCC(CC)(CO)NCCCCC#N
InChIInChI=1S/C11H22N2O/c1-3-11(4-2,10-14)13-9-7-5-6-8-12/h13-14H,3-7,9-10H2,1-2H3
InChIKeyWXKZLUJHFRNWHM-UHFFFAOYSA-N
XLogP1.82
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile?
The IUPAC name of 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile (CID 62516916) is 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile.
What is the SMILES notation for 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile?
The canonical SMILES for 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile is CCC(CC)(CO)NCCCCC#N.
What is the InChIKey of 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile?
The InChIKey is WXKZLUJHFRNWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-3-11(4-2,10-14)13-9-7-5-6-8-12/h13-14H,3-7,9-10H2,1-2H3.
What are the key properties of 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile?
5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)pentan-3-ylamino]pentanenitrile is sourced from PubChem (CID 62516916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).