4-(3-methylbutoxy)-2-(propylamino)butanenitrile

C12H24N2O — CID 63029560

IUPAC4-(3-methylbutoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOCCC(C)C
InChIInChI=1S/C12H24N2O/c1-4-7-14-12(10-13)6-9-15-8-5-11(2)3/h11-12,14H,4-9H2,1-3H3
InChIKeyDAZOXTOFBFDBFQ-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.33
Rot. Bonds9

About 4-(3-methylbutoxy)-2-(propylamino)butanenitrile

4-(3-methylbutoxy)-2-(propylamino)butanenitrile (PubChem CID 63029560) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methylbutoxy)-2-(propylamino)butanenitrile
PubChem CID63029560
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-(3-methylbutoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOCCC(C)C
InChIInChI=1S/C12H24N2O/c1-4-7-14-12(10-13)6-9-15-8-5-11(2)3/h11-12,14H,4-9H2,1-3H3
InChIKeyDAZOXTOFBFDBFQ-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
CID 107870915
2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224
N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
CID 106229882
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
1-methoxy-5-(3-methylbutoxy)-N-propylpentan-3-amine
CID 55095563
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
4-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610
4-(3-methylbutoxy)-2-(propylamino)butanoic acid
CID 63039470
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244
4-[ethyl(2-methylbutyl)amino]-2-(propylamino)butanenitrile
CID 79481322

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(3-methylbutoxy)-2-(propylamino)butanenitrile (CID 63029560) is 4-(3-methylbutoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(3-methylbutoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(3-methylbutoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOCCC(C)C.
What is the InChIKey of 4-(3-methylbutoxy)-2-(propylamino)butanenitrile?
The InChIKey is DAZOXTOFBFDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-4-7-14-12(10-13)6-9-15-8-5-11(2)3/h11-12,14H,4-9H2,1-3H3.
What are the key properties of 4-(3-methylbutoxy)-2-(propylamino)butanenitrile?
4-(3-methylbutoxy)-2-(propylamino)butanenitrile has a molecular weight of 212.34 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63029560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).