[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate

C16H26N2O2 — CID 7177

IUPAC[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate
SMILESCCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
InChIKeyOWQIUQKMMPDHQQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.79
Rot. Bonds7

About [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate

[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate (PubChem CID 7177) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate.

Molecular Properties

Compound Name[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate
PubChem CID7177
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate
SMILESCCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
InChIKeyOWQIUQKMMPDHQQ-UHFFFAOYSA-N
XLogP2.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzocaine
CID 2337
Procaine
CID 4914
Padimate-O
CID 30541
Butyl 4-aminobenzoate
CID 2482
Benzonatate
CID 7699
Tetracaine
CID 5411
Chloroprocaine
CID 8612
Procaine Hydrochloride
CID 5795
Butacaine
CID 2480
Risocaine
CID 7174
Isobutamben
CID 7176
Tetracaine Hydrochloride
CID 8695

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate?
The IUPAC name of [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate (CID 7177) is [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate.
What is the SMILES notation for [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate?
The canonical SMILES for [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate is CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1.
What is the InChIKey of [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate?
The InChIKey is OWQIUQKMMPDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3.
What are the key properties of [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate?
[3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate has a molecular weight of 278.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-2,2-dimethylpropyl] 4-aminobenzoate is sourced from PubChem (CID 7177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).