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

C14H28N2O — CID 63029359

IUPAC4-heptoxy-2-(propan-2-ylamino)butanenitrile
SMILESCCCCCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C14H28N2O/c1-4-5-6-7-8-10-17-11-9-14(12-15)16-13(2)3/h13-14,16H,4-11H2,1-3H3
InChIKeyXGXMMACZOQJHRS-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.25
Rot. Bonds11

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

4-heptoxy-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029359) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-heptoxy-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-heptoxy-2-(propan-2-ylamino)butanenitrile
PubChem CID63029359
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4-heptoxy-2-(propan-2-ylamino)butanenitrile
SMILESCCCCCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C14H28N2O/c1-4-5-6-7-8-10-17-11-9-14(12-15)16-13(2)3/h13-14,16H,4-11H2,1-3H3
InChIKeyXGXMMACZOQJHRS-UHFFFAOYSA-N
XLogP3.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.25
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-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610
4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028578
2-(cyclopropylamino)-4-pentoxybutanenitrile
CID 63029424
4-methoxy-2-(propan-2-ylamino)butanenitrile
CID 63028987
4-pentoxybutanenitrile
CID 43275140
CID 159860963
CID 159860963
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
4-hexoxybutane-2-thiol
CID 21429504
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-heptoxy-2-(propan-2-ylamino)butanenitrile (CID 63029359) is 4-heptoxy-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-heptoxy-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-heptoxy-2-(propan-2-ylamino)butanenitrile is CCCCCCCOCCC(C#N)NC(C)C.
What is the InChIKey of 4-heptoxy-2-(propan-2-ylamino)butanenitrile?
The InChIKey is XGXMMACZOQJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-4-5-6-7-8-10-17-11-9-14(12-15)16-13(2)3/h13-14,16H,4-11H2,1-3H3.
What are the key properties of 4-heptoxy-2-(propan-2-ylamino)butanenitrile?
4-heptoxy-2-(propan-2-ylamino)butanenitrile has a molecular weight of 240.39 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).