2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile

C17H24N2O — CID 134166783

IUPAC2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile
SMILESCc1ccc(OC2CCC(NC(C)C)CC2)cc1C#N
InChIInChI=1S/C17H24N2O/c1-12(2)19-15-5-8-16(9-6-15)20-17-7-4-13(3)14(10-17)11-18/h4,7,10,12,15-16,19H,5-6,8-9H2,1-3H3
InChIKeyHLBOJHKQVBSPEE-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.55
Rot. Bonds4

About 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile

2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile (PubChem CID 134166783) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile
PubChem CID134166783
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile
SMILESCc1ccc(OC2CCC(NC(C)C)CC2)cc1C#N
InChIInChI=1S/C17H24N2O/c1-12(2)19-15-5-8-16(9-6-15)20-17-7-4-13(3)14(10-17)11-18/h4,7,10,12,15-16,19H,5-6,8-9H2,1-3H3
InChIKeyHLBOJHKQVBSPEE-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile?
The IUPAC name of 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile (CID 134166783) is 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile is Cc1ccc(OC2CCC(NC(C)C)CC2)cc1C#N.
What is the InChIKey of 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile?
The InChIKey is HLBOJHKQVBSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(2)19-15-5-8-16(9-6-15)20-17-7-4-13(3)14(10-17)11-18/h4,7,10,12,15-16,19H,5-6,8-9H2,1-3H3.
What are the key properties of 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile?
2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 134166783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).