3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile

C18H26N2O — CID 63908608

IUPAC3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1ccc(C(C)(C)C)cc1)C1CC1
InChIInChI=1S/C18H26N2O/c1-5-20-18(12-19,15-6-7-15)13-21-16-10-8-14(9-11-16)17(2,3)4/h8-11,15,20H,5-7,13H2,1-4H3
InChIKeySPFQJQJOHVZHEE-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.64
Rot. Bonds6

About 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile

3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (PubChem CID 63908608) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
PubChem CID63908608
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1ccc(C(C)(C)C)cc1)C1CC1
InChIInChI=1S/C18H26N2O/c1-5-20-18(12-19,15-6-7-15)13-21-16-10-8-14(9-11-16)17(2,3)4/h8-11,15,20H,5-7,13H2,1-4H3
InChIKeySPFQJQJOHVZHEE-UHFFFAOYSA-N
XLogP3.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile
CID 63907144
2-cyclopropyl-3-(2,6-dimethoxyphenoxy)-2-(ethylamino)propanenitrile
CID 63908192
2-cyclopropyl-3-(4-ethoxyphenoxy)-2-(propan-2-ylamino)propanenitrile
CID 63907770
2-cyclopropyl-3-(cyclopropylmethoxy)-2-(ethylamino)propanenitrile
CID 63907548
2-cyclopropyl-3-(2-methoxyphenoxy)-2-(propylamino)propanenitrile
CID 63906303
2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile
CID 63906273
2-cyclopropyl-2-(ethylamino)-3-[2-(3-methoxypropoxy)ethoxy]propanenitrile
CID 103179775
2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile
CID 63906313
2-cyclopropyl-3-methoxy-2-(propylamino)propanenitrile
CID 63907134
3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile
CID 63905527
3-(4-tert-butylphenoxy)-2-(cyclopropylamino)-2-methylpropan-1-ol
CID 64802269
1-(4-tert-butylphenoxy)-N,2-dimethylpropan-2-amine
CID 94686640

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The IUPAC name of 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile (CID 63908608) is 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The canonical SMILES for 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile is CCNC(C#N)(COc1ccc(C(C)(C)C)cc1)C1CC1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The InChIKey is SPFQJQJOHVZHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-20-18(12-19,15-6-7-15)13-21-16-10-8-14(9-11-16)17(2,3)4/h8-11,15,20H,5-7,13H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile?
3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile has a molecular weight of 286.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile is sourced from PubChem (CID 63908608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).