4-(3-ethylpentan-2-ylamino)butanenitrile

C11H22N2 — CID 63836874

IUPAC4-(3-ethylpentan-2-ylamino)butanenitrile
SMILESCCC(CC)C(C)NCCCC#N
InChIInChI=1S/C11H22N2/c1-4-11(5-2)10(3)13-9-7-6-8-12/h10-11,13H,4-7,9H2,1-3H3
InChIKeyVDENQKNBXJWZEM-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.70
Rot. Bonds7

About 4-(3-ethylpentan-2-ylamino)butanenitrile

4-(3-ethylpentan-2-ylamino)butanenitrile (PubChem CID 63836874) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylamino)butanenitrile
PubChem CID63836874
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name4-(3-ethylpentan-2-ylamino)butanenitrile
SMILESCCC(CC)C(C)NCCCC#N
InChIInChI=1S/C11H22N2/c1-4-11(5-2)10(3)13-9-7-6-8-12/h10-11,13H,4-7,9H2,1-3H3
InChIKeyVDENQKNBXJWZEM-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-ethylpentan-2-ylamino)butanenitrile (CID 63836874) is 4-(3-ethylpentan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-ethylpentan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-ethylpentan-2-ylamino)butanenitrile is CCC(CC)C(C)NCCCC#N.
What is the InChIKey of 4-(3-ethylpentan-2-ylamino)butanenitrile?
The InChIKey is VDENQKNBXJWZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-4-11(5-2)10(3)13-9-7-6-8-12/h10-11,13H,4-7,9H2,1-3H3.
What are the key properties of 4-(3-ethylpentan-2-ylamino)butanenitrile?
4-(3-ethylpentan-2-ylamino)butanenitrile has a molecular weight of 182.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylamino)butanenitrile is sourced from PubChem (CID 63836874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).