2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile

C16H22N2O — CID 115493082

IUPAC2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
SMILESCCCCc1ccc(OCC(N)(C#N)C2CC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-13-5-9-15(10-6-13)19-12-16(18,11-17)14-7-8-14/h5-6,9-10,14H,2-4,7-8,12,18H2,1H3
InChIKeyPWYOFKLZGNOZSP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.04
Rot. Bonds7

About 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile

2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile (PubChem CID 115493082) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
PubChem CID115493082
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
SMILESCCCCc1ccc(OCC(N)(C#N)C2CC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-13-5-9-15(10-6-13)19-12-16(18,11-17)14-7-8-14/h5-6,9-10,14H,2-4,7-8,12,18H2,1H3
InChIKeyPWYOFKLZGNOZSP-UHFFFAOYSA-N
XLogP3.04
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-cyclopropyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanenitrile
CID 63905910
3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 113322741
3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 115493084
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
2-amino-2-cyclopropyl-3-(2-phenoxyethoxy)propanenitrile
CID 63905669
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
2-amino-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 55085639
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
4-[2-(4-butylphenoxy)ethyl]piperidine
CID 115492732
2-(4-butylphenoxy)-1-cyclopentylethanone
CID 104752178

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile?
The IUPAC name of 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile (CID 115493082) is 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile.
What is the SMILES notation for 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile?
The canonical SMILES for 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile is CCCCc1ccc(OCC(N)(C#N)C2CC2)cc1.
What is the InChIKey of 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile?
The InChIKey is PWYOFKLZGNOZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-4-13-5-9-15(10-6-13)19-12-16(18,11-17)14-7-8-14/h5-6,9-10,14H,2-4,7-8,12,18H2,1H3.
What are the key properties of 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile?
2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile has a molecular weight of 258.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile is sourced from PubChem (CID 115493082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).