4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile

C17H26N2O — CID 64725409

IUPAC4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCc1ccc(OC(C)CC(C)(C#N)NC(C)C)cc1C
InChIInChI=1S/C17H26N2O/c1-12(2)19-17(6,11-18)10-15(5)20-16-8-7-13(3)14(4)9-16/h7-9,12,15,19H,10H2,1-6H3
InChIKeySUYUXPYKYODVQZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.74
Rot. Bonds6

About 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile

4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 64725409) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID64725409
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCc1ccc(OC(C)CC(C)(C#N)NC(C)C)cc1C
InChIInChI=1S/C17H26N2O/c1-12(2)19-17(6,11-18)10-15(5)20-16-8-7-13(3)14(4)9-16/h7-9,12,15,19H,10H2,1-6H3
InChIKeySUYUXPYKYODVQZ-UHFFFAOYSA-N
XLogP3.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64728224
4-(2-methoxy-4-methylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64725224
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
2-(cyclopropylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727208
2-(3,4-dimethylphenoxy)propan-1-amine
CID 17169740
2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
CID 64727995
4-(3-fluoro-4-methylphenoxy)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 107171567
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 102983463
2-(ethylamino)-2-methyl-4-(4-propylphenoxy)pentanenitrile
CID 64727839
2-methyl-4-phenoxy-2-(propylamino)pentanenitrile
CID 64725209
4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 103202171
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 64725409) is 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile is Cc1ccc(OC(C)CC(C)(C#N)NC(C)C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is SUYUXPYKYODVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12(2)19-17(6,11-18)10-15(5)20-16-8-7-13(3)14(4)9-16/h7-9,12,15,19H,10H2,1-6H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 64725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).