2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile

C18H27N3 — CID 84756826

IUPAC2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)N2CCCC(C)C2)cc1
InChIInChI=1S/C18H27N3/c1-4-20(5-2)17-10-8-16(9-11-17)18(13-19)21-12-6-7-15(3)14-21/h8-11,15,18H,4-7,12,14H2,1-3H3
InChIKeyDTINRONVCGNTPF-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile

2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile (PubChem CID 84756826) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile
PubChem CID84756826
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)N2CCCC(C)C2)cc1
InChIInChI=1S/C18H27N3/c1-4-20(5-2)17-10-8-16(9-11-17)18(13-19)21-12-6-7-15(3)14-21/h8-11,15,18H,4-7,12,14H2,1-3H3
InChIKeyDTINRONVCGNTPF-UHFFFAOYSA-N
XLogP3.83
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile?
The IUPAC name of 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile (CID 84756826) is 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile is CCN(CC)c1ccc(C(C#N)N2CCCC(C)C2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile?
The InChIKey is DTINRONVCGNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-20(5-2)17-10-8-16(9-11-17)18(13-19)21-12-6-7-15(3)14-21/h8-11,15,18H,4-7,12,14H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile?
2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile is sourced from PubChem (CID 84756826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).