4-pentoxy-2-(propan-2-ylamino)butanenitrile

C12H24N2O — CID 63029610

IUPAC4-pentoxy-2-(propan-2-ylamino)butanenitrile
SMILESCCCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C12H24N2O/c1-4-5-6-8-15-9-7-12(10-13)14-11(2)3/h11-12,14H,4-9H2,1-3H3
InChIKeyXPVYOFPZQKSINN-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.47
Rot. Bonds9

About 4-pentoxy-2-(propan-2-ylamino)butanenitrile

4-pentoxy-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029610) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-pentoxy-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-pentoxy-2-(propan-2-ylamino)butanenitrile
PubChem CID63029610
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-pentoxy-2-(propan-2-ylamino)butanenitrile
SMILESCCCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C12H24N2O/c1-4-5-6-8-15-9-7-12(10-13)14-11(2)3/h11-12,14H,4-9H2,1-3H3
InChIKeyXPVYOFPZQKSINN-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.47
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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Related Compounds

4-heptoxy-2-(propan-2-ylamino)butanenitrile
CID 63029359
4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028578
2-(cyclopropylamino)-4-pentoxybutanenitrile
CID 63029424
4-pentan-2-yloxy-2-(propan-2-ylamino)butanenitrile
CID 102983485
4-methoxy-2-(propan-2-ylamino)butanenitrile
CID 63028987
4-pentoxybutanenitrile
CID 43275140
4-(oxolan-3-ylmethoxy)-2-(propan-2-ylamino)butanenitrile
CID 63055439
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
methane;1-pentoxypentane;hydrate
CID 175598954

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-pentoxy-2-(propan-2-ylamino)butanenitrile (CID 63029610) is 4-pentoxy-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-pentoxy-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-pentoxy-2-(propan-2-ylamino)butanenitrile is CCCCCOCCC(C#N)NC(C)C.
What is the InChIKey of 4-pentoxy-2-(propan-2-ylamino)butanenitrile?
The InChIKey is XPVYOFPZQKSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-4-5-6-8-15-9-7-12(10-13)14-11(2)3/h11-12,14H,4-9H2,1-3H3.
What are the key properties of 4-pentoxy-2-(propan-2-ylamino)butanenitrile?
4-pentoxy-2-(propan-2-ylamino)butanenitrile has a molecular weight of 212.34 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).