4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate

C16H23NO4 — CID 138577922

IUPAC4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
SMILESCC(N)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11(17)21-15(19)13-7-5-12(6-8-13)14(18)20-10-9-16(2,3)4/h5-8,11H,9-10,17H2,1-4H3
InChIKeyAUSDNHJDSJABCB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.74
Rot. Bonds5

About 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate

4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate (PubChem CID 138577922) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
PubChem CID138577922
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
SMILESCC(N)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11(17)21-15(19)13-7-5-12(6-8-13)14(18)20-10-9-16(2,3)4/h5-8,11H,9-10,17H2,1-4H3
InChIKeyAUSDNHJDSJABCB-UHFFFAOYSA-N
XLogP2.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
CID 176944051
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate
CID 174191694
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
4,4-dimethylpentyl benzoate
CID 138733970
2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane
CID 142315569
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
CID 71202814
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate (CID 138577922) is 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate is CC(N)OC(=O)c1ccc(C(=O)OCCC(C)(C)C)cc1.
What is the InChIKey of 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate?
The InChIKey is AUSDNHJDSJABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(17)21-15(19)13-7-5-12(6-8-13)14(18)20-10-9-16(2,3)4/h5-8,11H,9-10,17H2,1-4H3.
What are the key properties of 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate?
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 138577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).