5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile

C15H22N2O — CID 65256682

IUPAC5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESC[C@H](N)c1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(17)13-5-7-14(8-6-13)18-10-4-9-15(2,3)11-16/h5-8,12H,4,9-10,17H2,1-3H3/t12-/m0/s1
InChIKeyLQCCTKSQAONQFE-LBPRGKRZSA-N
MW246.35 g/mol
LogP3.42
Rot. Bonds6

About 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile

5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65256682) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65256682
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESC[C@H](N)c1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(17)13-5-7-14(8-6-13)18-10-4-9-15(2,3)11-16/h5-8,12H,4,9-10,17H2,1-3H3/t12-/m0/s1
InChIKeyLQCCTKSQAONQFE-LBPRGKRZSA-N
XLogP3.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.42
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

5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile (CID 65256682) is 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile is C[C@H](N)c1ccc(OCCCC(C)(C)C#N)cc1.
What is the InChIKey of 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is LQCCTKSQAONQFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(17)13-5-7-14(8-6-13)18-10-4-9-15(2,3)11-16/h5-8,12H,4,9-10,17H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile?
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).