[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate

C16H22ClNO2 — CID 4067863

IUPAC[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate
SMILESCN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-18(2)11-13-5-3-4-6-15(13)20-16(19)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6,11H2,1-2H3
InChIKeyANDVCSYZBRZFJU-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.62
Rot. Bonds4

About [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate

[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate (PubChem CID 4067863) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate
PubChem CID4067863
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate
SMILESCN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-18(2)11-13-5-3-4-6-15(13)20-16(19)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6,11H2,1-2H3
InChIKeyANDVCSYZBRZFJU-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate?
The IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate (CID 4067863) is [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate is CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate?
The InChIKey is ANDVCSYZBRZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-18(2)11-13-5-3-4-6-15(13)20-16(19)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6,11H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate?
[2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate has a molecular weight of 295.81 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]cyclohexyl] 4-chlorobenzoate is sourced from PubChem (CID 4067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).