4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid

C19H31NO5 — CID 25268064

IUPAC4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C16H25NO2.C3H6O3/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2(4)3(5)6/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyAZOIOCPFLRFWSK-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid (PubChem CID 25268064) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid
PubChem CID25268064
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C16H25NO2.C3H6O3/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2(4)3(5)6/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyAZOIOCPFLRFWSK-UHFFFAOYSA-N
XLogP2.18
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Desvenlafaxine
CID 125017
Desvenlafaxine Succinate
CID 6918664
O-Desmethylvenlafaxine, (-)-
CID 12018336
Desvenlafaxine Fumarate
CID 13520322
Desvenlafaxine succinate anhydrous
CID 9800068
Desvenlafaxine hydrochloride
CID 25268065
O-Desmethylvenlafaxine, (+)-
CID 9816723
2-Hydroxypropanoic acid--1,4-dimethyl-2,3,4,5,6,7-hexahydro-1H-1,6-methano-4-benzazonin-10-ol (1/1)
CID 3042089
1,6-Methano-1H-4-benzazonin-10-ol, 2,3,4,5,6,7-hexahydro-4,12-dimethyl-, (1-alpha,6-alpha,12R*)-, lactate
CID 5745400
1,6-Methano-1H-4-benzazonin-10-ol, 2,3,4,5,6,7-hexahydro-1,4,12-trimethyl-, (1-alpha,6-alpha,12S*)-, lactate
CID 5745402
1,6-Methano-1H-4-benzazonin-10-ol, 2,3,4,5,6,7-hexahydro-4,12-dimethyl-, (1-alpha,6-alpha,12S*)-, lactate
CID 5745404
(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
CID 90677611

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid?
The IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid (CID 25268064) is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid?
The canonical SMILES for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid is CC(O)C(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.
What is the InChIKey of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid?
The InChIKey is AZOIOCPFLRFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C3H6O3/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2(4)3(5)6/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2,4H,1H3,(H,5,6).
What are the key properties of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid?
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid has a molecular weight of 353.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid is sourced from PubChem (CID 25268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).