2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile

C15H21N3 — CID 114017453

IUPAC2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
SMILESCCN(c1ccc(C)cc1C#N)C1CCCNC1
InChIInChI=1S/C15H21N3/c1-3-18(14-5-4-8-17-11-14)15-7-6-12(2)9-13(15)10-16/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyGXSQJQDGCMDCSQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.44
Rot. Bonds3

About 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile

2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile (PubChem CID 114017453) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
PubChem CID114017453
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
SMILESCCN(c1ccc(C)cc1C#N)C1CCCNC1
InChIInChI=1S/C15H21N3/c1-3-18(14-5-4-8-17-11-14)15-7-6-12(2)9-13(15)10-16/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyGXSQJQDGCMDCSQ-UHFFFAOYSA-N
XLogP2.44
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile (CID 114017453) is 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile is CCN(c1ccc(C)cc1C#N)C1CCCNC1.
What is the InChIKey of 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile?
The InChIKey is GXSQJQDGCMDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-18(14-5-4-8-17-11-14)15-7-6-12(2)9-13(15)10-16/h6-7,9,14,17H,3-5,8,11H2,1-2H3.
What are the key properties of 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile?
2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 114017453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).