2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile

C20H32FN3 — CID 12612268

IUPAC2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile
SMILESCC(C)N(CCC(C#N)(CCN(C)C)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C20H32FN3/c1-16(2)24(17(3)4)14-12-20(15-22,11-13-23(5)6)18-7-9-19(21)10-8-18/h7-10,16-17H,11-14H2,1-6H3
InChIKeyZSXXJKBSJTXCTN-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.05
Rot. Bonds9

About 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile

2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile (PubChem CID 12612268) has the molecular formula C20H32FN3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile
PubChem CID12612268
Molecular FormulaC20H32FN3
Molecular Weight333.50 g/mol
Exact Mass333.26
IUPAC Name2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile
SMILESCC(C)N(CCC(C#N)(CCN(C)C)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C20H32FN3/c1-16(2)24(17(3)4)14-12-20(15-22,11-13-23(5)6)18-7-9-19(21)10-8-18/h7-10,16-17H,11-14H2,1-6H3
InChIKeyZSXXJKBSJTXCTN-UHFFFAOYSA-N
XLogP4.05
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile (CID 12612268) is 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile is CC(C)N(CCC(C#N)(CCN(C)C)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile?
The InChIKey is ZSXXJKBSJTXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3/c1-16(2)24(17(3)4)14-12-20(15-22,11-13-23(5)6)18-7-9-19(21)10-8-18/h7-10,16-17H,11-14H2,1-6H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile?
2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile has a molecular weight of 333.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-[di(propan-2-yl)amino]-2-(4-fluorophenyl)butanenitrile is sourced from PubChem (CID 12612268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).