4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate

C15H20ClNO2 — CID 3280550

IUPAC4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(C[NH2+]Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c16-14-4-2-1-3-13(14)10-17-9-11-5-7-12(8-6-11)15(18)19/h1-4,11-12,17H,5-10H2,(H,18,19)
InChIKeyPNXZJVOFXZTMHY-UHFFFAOYSA-N
MW281.78 g/mol
LogP0.96
Rot. Bonds5

About 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate

4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate (PubChem CID 3280550) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate
PubChem CID3280550
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(C[NH2+]Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClNO2/c16-14-4-2-1-3-13(14)10-17-9-11-5-7-12(8-6-11)15(18)19/h1-4,11-12,17H,5-10H2,(H,18,19)
InChIKeyPNXZJVOFXZTMHY-UHFFFAOYSA-N
XLogP0.96
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate (CID 3280550) is 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate is O=C([O-])C1CCC(C[NH2+]Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate?
The InChIKey is PNXZJVOFXZTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-14-4-2-1-3-13(14)10-17-9-11-5-7-12(8-6-11)15(18)19/h1-4,11-12,17H,5-10H2,(H,18,19).
What are the key properties of 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate?
4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3280550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).