2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid

C16H23NO3 — CID 65243007

IUPAC2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid
SMILESCN(Cc1cccc(O)c1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H23NO3/c1-17(12-13-6-5-7-14(18)10-13)16(11-15(19)20)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,19,20)
InChIKeyMJUDQXPDNPPELN-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid

2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 65243007) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid
PubChem CID65243007
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid
SMILESCN(Cc1cccc(O)c1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H23NO3/c1-17(12-13-6-5-7-14(18)10-13)16(11-15(19)20)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,19,20)
InChIKeyMJUDQXPDNPPELN-UHFFFAOYSA-N
XLogP3.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid (CID 65243007) is 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid is CN(Cc1cccc(O)c1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid?
The InChIKey is MJUDQXPDNPPELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(12-13-6-5-7-14(18)10-13)16(11-15(19)20)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid?
2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65243007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).