(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one

C16H21NO2 — CID 90470785

IUPAC(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one
SMILESCN(C)CC[C@]1(c2ccc(O)cc2)C=CC(=O)CC1
InChIInChI=1S/C16H21NO2/c1-17(2)12-11-16(9-7-15(19)8-10-16)13-3-5-14(18)6-4-13/h3-7,9,18H,8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyQVPLXXHKAJMJHF-INIZCTEOSA-N
MW259.35 g/mol
LogP2.50
Rot. Bonds4

About (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one

(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one (PubChem CID 90470785) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one
PubChem CID90470785
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one
SMILESCN(C)CC[C@]1(c2ccc(O)cc2)C=CC(=O)CC1
InChIInChI=1S/C16H21NO2/c1-17(2)12-11-16(9-7-15(19)8-10-16)13-3-5-14(18)6-4-13/h3-7,9,18H,8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyQVPLXXHKAJMJHF-INIZCTEOSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one (CID 90470785) is (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one is CN(C)CC[C@]1(c2ccc(O)cc2)C=CC(=O)CC1.
What is the InChIKey of (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The InChIKey is QVPLXXHKAJMJHF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17(2)12-11-16(9-7-15(19)8-10-16)13-3-5-14(18)6-4-13/h3-7,9,18H,8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one?
(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90470785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).