3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile

C10H20N2O — CID 43147229

IUPAC3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile
SMILESCOC(C)(C)CC(C)NCCC#N
InChIInChI=1S/C10H20N2O/c1-9(12-7-5-6-11)8-10(2,3)13-4/h9,12H,5,7-8H2,1-4H3
InChIKeyRBYONMAFHNHWAQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.69
Rot. Bonds6

About 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile

3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile (PubChem CID 43147229) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile
PubChem CID43147229
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile
SMILESCOC(C)(C)CC(C)NCCC#N
InChIInChI=1S/C10H20N2O/c1-9(12-7-5-6-11)8-10(2,3)13-4/h9,12H,5,7-8H2,1-4H3
InChIKeyRBYONMAFHNHWAQ-UHFFFAOYSA-N
XLogP1.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.69
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

N-(3,3-dimethylbutyl)-4-methoxy-4-methylpentan-2-amine
CID 115712795
4-methoxy-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine
CID 63226548
4-methoxy-4-methyl-N-(2-propan-2-yloxyethyl)pentan-2-amine
CID 104584741
4-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylpentan-2-amine
CID 115728657
3-(5-methylhexan-2-ylamino)propanenitrile
CID 43183224
4-methoxy-4-methylpentanenitrile
CID 89129728
N-(4-methoxy-4-methylpentan-2-yl)hydroxylamine
CID 82684700
[(2R)-4-methoxy-4-methylpentan-2-yl]hydrazine
CID 29014952
2-(2-cyanoethylamino)propanenitrile
CID 154209614
3-(3-methylbutan-2-ylamino)propanenitrile
CID 43183200
2-[(4-methoxy-4-methylpentan-2-yl)amino]-N-methylethanesulfonamide
CID 102676267
4-methoxy-N-[3-(2-methoxyethoxy)propyl]-4-methylpentan-2-amine
CID 43147222

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile (CID 43147229) is 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile is COC(C)(C)CC(C)NCCC#N.
What is the InChIKey of 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile?
The InChIKey is RBYONMAFHNHWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-9(12-7-5-6-11)8-10(2,3)13-4/h9,12H,5,7-8H2,1-4H3.
What are the key properties of 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile?
3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile is sourced from PubChem (CID 43147229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).