[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate

C16H26N2O2 — CID 12428

IUPAC[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate
SMILESCCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3
InChIKeyVEXNFKCQMGMBBJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.12
Rot. Bonds7

About [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate

[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate (PubChem CID 12428) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate
PubChem CID12428
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate
SMILESCCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3
InChIKeyVEXNFKCQMGMBBJ-UHFFFAOYSA-N
XLogP2.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate?
The IUPAC name of [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate (CID 12428) is [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate.
What is the SMILES notation for [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate?
The canonical SMILES for [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate is CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate?
The InChIKey is VEXNFKCQMGMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3.
What are the key properties of [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate?
[1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate has a molecular weight of 278.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl] benzoate is sourced from PubChem (CID 12428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).