2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile

C12H24N2O2 — CID 106666621

IUPAC2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile
SMILESCOC(C)(C)CCOCCCC(C)(N)C#N
InChIInChI=1S/C12H24N2O2/c1-11(2,15-4)7-9-16-8-5-6-12(3,14)10-13/h5-9,14H2,1-4H3
InChIKeyZEDBWYWGBWXTOB-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.84
Rot. Bonds8

About 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile

2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile (PubChem CID 106666621) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile
PubChem CID106666621
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile
SMILESCOC(C)(C)CCOCCCC(C)(N)C#N
InChIInChI=1S/C12H24N2O2/c1-11(2,15-4)7-9-16-8-5-6-12(3,14)10-13/h5-9,14H2,1-4H3
InChIKeyZEDBWYWGBWXTOB-UHFFFAOYSA-N
XLogP1.84
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[3-(2-methoxyethoxy)propoxy]-2-methylpentanenitrile
CID 103404479
2-amino-2-methyl-5-(2-propoxyethoxy)pentanenitrile
CID 63686232
2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
CID 82789516
3-(3-methoxy-3-methylbutoxy)propan-1-amine
CID 103034470
1-(3-methoxy-3-methylbutoxy)-2-methylpropan-2-amine
CID 103034474
2-amino-2-ethyl-5-(3-methoxy-3-methylbutoxy)pentan-1-ol
CID 106810758
2-amino-2-methyl-5-(2-methylpentoxy)pentanenitrile
CID 103284783
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
6-(3-methoxy-3-methylbutoxy)hexane-1-sulfonamide
CID 106668491
3-(3-methoxy-3-methylbutoxy)-2,2-dimethylpropan-1-amine
CID 106668062
2-amino-2-ethyl-5-[2-(3-methoxypropoxy)ethoxy]pentanenitrile
CID 106804965
5-methoxy-2,2,5-trimethylhexanenitrile
CID 103017221

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile (CID 106666621) is 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile is COC(C)(C)CCOCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile?
The InChIKey is ZEDBWYWGBWXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(2,15-4)7-9-16-8-5-6-12(3,14)10-13/h5-9,14H2,1-4H3.
What are the key properties of 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile?
2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile has a molecular weight of 228.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile is sourced from PubChem (CID 106666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).