[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate

C19H29NO2 — CID 12971687

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1
InChIInChI=1S/C19H29NO2/c1-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-20(2)3/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeySOKLRNOTXZZOGK-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.12
Rot. Bonds6

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate (PubChem CID 12971687) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate
PubChem CID12971687
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1
InChIInChI=1S/C19H29NO2/c1-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-20(2)3/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeySOKLRNOTXZZOGK-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate
CID 1417751
Ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate
CID 4310973
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-(4-fluorophenyl)acetate
CID 12971694
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 15284555
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 15284557
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)propanoate
CID 21843704
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 21843711
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate
CID 54389518
Ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate
CID 66993368
Ethyl 3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]propanoate
CID 66993383
Ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate
CID 66993388

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate (CID 12971687) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate is CCCC(=O)OC1CCC(c2ccc(CN(C)C)cc2)CC1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate?
The InChIKey is SOKLRNOTXZZOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-20(2)3/h6-9,17-18H,4-5,10-14H2,1-3H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] butanoate has a molecular weight of 303.45 g/mol, XLogP of 4.12, 6 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] butanoate is sourced from PubChem (CID 12971687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).