3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile

C16H22N2O2 — CID 167990708

IUPAC3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile
SMILESCc1cc(NCC2(O)CC(C#N)C2)ccc1OC(C)C
InChIInChI=1S/C16H22N2O2/c1-11(2)20-15-5-4-14(6-12(15)3)18-10-16(19)7-13(8-16)9-17/h4-6,11,13,18-19H,7-8,10H2,1-3H3
InChIKeySCSPRUJKHSMKOU-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.86
Rot. Bonds5

About 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile

3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 167990708) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID167990708
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile
SMILESCc1cc(NCC2(O)CC(C#N)C2)ccc1OC(C)C
InChIInChI=1S/C16H22N2O2/c1-11(2)20-15-5-4-14(6-12(15)3)18-10-16(19)7-13(8-16)9-17/h4-6,11,13,18-19H,7-8,10H2,1-3H3
InChIKeySCSPRUJKHSMKOU-UHFFFAOYSA-N
XLogP2.86
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile (CID 167990708) is 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile is Cc1cc(NCC2(O)CC(C#N)C2)ccc1OC(C)C.
What is the InChIKey of 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is SCSPRUJKHSMKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)20-15-5-4-14(6-12(15)3)18-10-16(19)7-13(8-16)9-17/h4-6,11,13,18-19H,7-8,10H2,1-3H3.
What are the key properties of 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile?
3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167990708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).