1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile

C18H25NO — CID 79131701

IUPAC1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO/c1-2-6-15-9-11-18(14-19,12-10-15)17(20)13-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,2,6,9-13H2,1H3
InChIKeyYALZCPDHZDTPPS-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.09
Rot. Bonds5

About 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile

1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 79131701) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID79131701
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO/c1-2-6-15-9-11-18(14-19,12-10-15)17(20)13-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,2,6,9-13H2,1H3
InChIKeyYALZCPDHZDTPPS-UHFFFAOYSA-N
XLogP4.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile (CID 79131701) is 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C(O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is YALZCPDHZDTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-6-15-9-11-18(14-19,12-10-15)17(20)13-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,2,6,9-13H2,1H3.
What are the key properties of 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).