3-(4-propan-2-yloxybutylamino)pentanenitrile

C12H24N2O — CID 106010161

IUPAC3-(4-propan-2-yloxybutylamino)pentanenitrile
SMILESCCC(CC#N)NCCCCOC(C)C
InChIInChI=1S/C12H24N2O/c1-4-12(7-8-13)14-9-5-6-10-15-11(2)3/h11-12,14H,4-7,9-10H2,1-3H3
InChIKeyXZTIBPLYZYVYPC-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.47
Rot. Bonds9

About 3-(4-propan-2-yloxybutylamino)pentanenitrile

3-(4-propan-2-yloxybutylamino)pentanenitrile (PubChem CID 106010161) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-(4-propan-2-yloxybutylamino)pentanenitrile.

Molecular Properties

Compound Name3-(4-propan-2-yloxybutylamino)pentanenitrile
PubChem CID106010161
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-(4-propan-2-yloxybutylamino)pentanenitrile
SMILESCCC(CC#N)NCCCCOC(C)C
InChIInChI=1S/C12H24N2O/c1-4-12(7-8-13)14-9-5-6-10-15-11(2)3/h11-12,14H,4-7,9-10H2,1-3H3
InChIKeyXZTIBPLYZYVYPC-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

2-(4-propan-2-yloxybutylamino)butanenitrile
CID 106009913
N-(3-propan-2-yloxypropyl)pentan-3-amine
CID 28727128
3-(7-methyloctylamino)pentanenitrile
CID 107815048
3-(2-methoxyethylamino)pentanenitrile
CID 43367995
3-[3-(dimethylamino)propylamino]pentanenitrile
CID 43368688
2-(3-propan-2-yloxypropylamino)acetonitrile
CID 94826859
3-(3-cyclopentylpropylamino)pentanenitrile
CID 106010678
N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
CID 54903442
3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
N-[4-(2-methoxyethoxy)butyl]pentan-3-amine
CID 115715449
1,6-di(propan-2-yloxy)hexane
CID 10899702
N-(4-propan-2-yloxybutyl)decan-1-amine
CID 106007607

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxybutylamino)pentanenitrile?
The IUPAC name of 3-(4-propan-2-yloxybutylamino)pentanenitrile (CID 106010161) is 3-(4-propan-2-yloxybutylamino)pentanenitrile.
What is the SMILES notation for 3-(4-propan-2-yloxybutylamino)pentanenitrile?
The canonical SMILES for 3-(4-propan-2-yloxybutylamino)pentanenitrile is CCC(CC#N)NCCCCOC(C)C.
What is the InChIKey of 3-(4-propan-2-yloxybutylamino)pentanenitrile?
The InChIKey is XZTIBPLYZYVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-4-12(7-8-13)14-9-5-6-10-15-11(2)3/h11-12,14H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(4-propan-2-yloxybutylamino)pentanenitrile?
3-(4-propan-2-yloxybutylamino)pentanenitrile 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 3-(4-propan-2-yloxybutylamino)pentanenitrile is sourced from PubChem (CID 106010161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).