2-(cyclopropylamino)-4-pentoxybutanenitrile

C12H22N2O — CID 63029424

IUPAC2-(cyclopropylamino)-4-pentoxybutanenitrile
SMILESCCCCCOCCC(C#N)NC1CC1
InChIInChI=1S/C12H22N2O/c1-2-3-4-8-15-9-7-12(10-13)14-11-5-6-11/h11-12,14H,2-9H2,1H3
InChIKeyJZRXNDQOXAITIJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.23
Rot. Bonds9

About 2-(cyclopropylamino)-4-pentoxybutanenitrile

2-(cyclopropylamino)-4-pentoxybutanenitrile (PubChem CID 63029424) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-pentoxybutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-pentoxybutanenitrile
PubChem CID63029424
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-(cyclopropylamino)-4-pentoxybutanenitrile
SMILESCCCCCOCCC(C#N)NC1CC1
InChIInChI=1S/C12H22N2O/c1-2-3-4-8-15-9-7-12(10-13)14-11-5-6-11/h11-12,14H,2-9H2,1H3
InChIKeyJZRXNDQOXAITIJ-UHFFFAOYSA-N
XLogP2.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.23
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
2-(cyclohexylamino)nonanenitrile
CID 54894188
4-heptoxy-2-(propan-2-ylamino)butanenitrile
CID 63029359
2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile
CID 63054921
4-cyclopentyloxy-2-(cyclopropylamino)butanenitrile
CID 63030163
4-pentoxybutanenitrile
CID 43275140
2-(cyclopropylmethylamino)heptanenitrile
CID 60996351
4-(2-butoxyethoxy)-2-(cyclopropylamino)butanoic acid
CID 63040953
methane;1-pentoxypentane;hydrate
CID 175598954
CID 159860963
CID 159860963
3-(2-cyclobutylethoxy)-2-(cyclopropylamino)propanenitrile
CID 106204150
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-pentoxybutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-pentoxybutanenitrile (CID 63029424) is 2-(cyclopropylamino)-4-pentoxybutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-pentoxybutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-pentoxybutanenitrile is CCCCCOCCC(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-pentoxybutanenitrile?
The InChIKey is JZRXNDQOXAITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-3-4-8-15-9-7-12(10-13)14-11-5-6-11/h11-12,14H,2-9H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-pentoxybutanenitrile?
2-(cyclopropylamino)-4-pentoxybutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-pentoxybutanenitrile is sourced from PubChem (CID 63029424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).