[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate

C17H26N2O2 — CID 143762722

IUPAC[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate
SMILESCNC(c1ccc(OC(=O)C2CCCCC2)cc1)N(C)C
InChIInChI=1S/C17H26N2O2/c1-18-16(19(2)3)13-9-11-15(12-10-13)21-17(20)14-7-5-4-6-8-14/h9-12,14,16,18H,4-8H2,1-3H3
InChIKeyCITVVVYZSWXKSH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.95
Rot. Bonds5

About [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate

[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate (PubChem CID 143762722) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate
PubChem CID143762722
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate
SMILESCNC(c1ccc(OC(=O)C2CCCCC2)cc1)N(C)C
InChIInChI=1S/C17H26N2O2/c1-18-16(19(2)3)13-9-11-15(12-10-13)21-17(20)14-7-5-4-6-8-14/h9-12,14,16,18H,4-8H2,1-3H3
InChIKeyCITVVVYZSWXKSH-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate (CID 143762722) is [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate is CNC(c1ccc(OC(=O)C2CCCCC2)cc1)N(C)C.
What is the InChIKey of [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate?
The InChIKey is CITVVVYZSWXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18-16(19(2)3)13-9-11-15(12-10-13)21-17(20)14-7-5-4-6-8-14/h9-12,14,16,18H,4-8H2,1-3H3.
What are the key properties of [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate?
[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 143762722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).