3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile

C17H25N3 — CID 62780068

IUPAC3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile
SMILESCCN1CCC(N(C)C(CC#N)c2ccccc2)CC1
InChIInChI=1S/C17H25N3/c1-3-20-13-10-16(11-14-20)19(2)17(9-12-18)15-7-5-4-6-8-15/h4-8,16-17H,3,9-11,13-14H2,1-2H3
InChIKeyOVNVQOGQTXMFBN-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.06
Rot. Bonds5

About 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile

3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile (PubChem CID 62780068) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile
PubChem CID62780068
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile
SMILESCCN1CCC(N(C)C(CC#N)c2ccccc2)CC1
InChIInChI=1S/C17H25N3/c1-3-20-13-10-16(11-14-20)19(2)17(9-12-18)15-7-5-4-6-8-15/h4-8,16-17H,3,9-11,13-14H2,1-2H3
InChIKeyOVNVQOGQTXMFBN-UHFFFAOYSA-N
XLogP3.06
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile (CID 62780068) is 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile is CCN1CCC(N(C)C(CC#N)c2ccccc2)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile?
The InChIKey is OVNVQOGQTXMFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-20-13-10-16(11-14-20)19(2)17(9-12-18)15-7-5-4-6-8-15/h4-8,16-17H,3,9-11,13-14H2,1-2H3.
What are the key properties of 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile?
3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile has a molecular weight of 271.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 62780068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).