1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol

C16H23NO3 — CID 169451476

IUPAC1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
SMILESCNCC(c1ccc(OC)cc1)C1(O)CC=CC(O)C1
InChIInChI=1S/C16H23NO3/c1-17-11-15(12-5-7-14(20-2)8-6-12)16(19)9-3-4-13(18)10-16/h3-8,13,15,17-19H,9-11H2,1-2H3
InChIKeyXYQXFZJVOPBRBP-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.44
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol

1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol (PubChem CID 169451476) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
PubChem CID169451476
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
SMILESCNCC(c1ccc(OC)cc1)C1(O)CC=CC(O)C1
InChIInChI=1S/C16H23NO3/c1-17-11-15(12-5-7-14(20-2)8-6-12)16(19)9-3-4-13(18)10-16/h3-8,13,15,17-19H,9-11H2,1-2H3
InChIKeyXYQXFZJVOPBRBP-UHFFFAOYSA-N
XLogP1.44
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
CID 169451605
4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451569
2-hydroxy-2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451572
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-2-ene-1,2-diol
CID 169451737
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
CID 159239397
2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol
CID 169451815
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
CID 158231819
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylcyclopropan-1-ol
CID 102346036
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
CID 169438296
2-(4-methoxyphenyl)-N-methyl-2-(2-methylcyclohexyl)oxyethanamine
CID 62107386
2-ethyl-1-(4-methoxyphenyl)cyclopropan-1-ol
CID 79332791

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol (CID 169451476) is 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol is CNCC(c1ccc(OC)cc1)C1(O)CC=CC(O)C1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol?
The InChIKey is XYQXFZJVOPBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-11-15(12-5-7-14(20-2)8-6-12)16(19)9-3-4-13(18)10-16/h3-8,13,15,17-19H,9-11H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol?
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol has a molecular weight of 277.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol is sourced from PubChem (CID 169451476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).