4-(azocan-1-yl)-2-methylbenzonitrile

C15H20N2 — CID 79019375

IUPAC4-(azocan-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCCCCCC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-13-11-15(8-7-14(13)12-16)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyUGLVUYVGQBCBFU-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.64
Rot. Bonds1

About 4-(azocan-1-yl)-2-methylbenzonitrile

4-(azocan-1-yl)-2-methylbenzonitrile (PubChem CID 79019375) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-(azocan-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(azocan-1-yl)-2-methylbenzonitrile
PubChem CID79019375
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name4-(azocan-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCCCCCC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-13-11-15(8-7-14(13)12-16)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyUGLVUYVGQBCBFU-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(azocan-1-yl)-2-methylbenzonitrile (CID 79019375) is 4-(azocan-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(azocan-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(azocan-1-yl)-2-methylbenzonitrile is Cc1cc(N2CCCCCCC2)ccc1C#N.
What is the InChIKey of 4-(azocan-1-yl)-2-methylbenzonitrile?
The InChIKey is UGLVUYVGQBCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-13-11-15(8-7-14(13)12-16)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 4-(azocan-1-yl)-2-methylbenzonitrile?
4-(azocan-1-yl)-2-methylbenzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 79019375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).