[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate

C22H35NO2 — CID 12971689

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate
SMILESCC(C)CCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1
InChIInChI=1S/C22H35NO2/c1-17(2)6-5-7-22(24)25-21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-23(3)4/h8-11,17,20-21H,5-7,12-16H2,1-4H3
InChIKeyWHVIPRYHYMEVRA-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.14
Rot. Bonds8

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate (PubChem CID 12971689) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate
PubChem CID12971689
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate
SMILESCC(C)CCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1
InChIInChI=1S/C22H35NO2/c1-17(2)6-5-7-22(24)25-21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-23(3)4/h8-11,17,20-21H,5-7,12-16H2,1-4H3
InChIKeyWHVIPRYHYMEVRA-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate (CID 12971689) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate is CC(C)CCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate?
The InChIKey is WHVIPRYHYMEVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-17(2)6-5-7-22(24)25-21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-23(3)4/h8-11,17,20-21H,5-7,12-16H2,1-4H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate has a molecular weight of 345.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 5-methylhexanoate is sourced from PubChem (CID 12971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).