benzyl 3-[(dimethylamino)methyl]pentanoate

C15H23NO2 — CID 166987758

IUPACbenzyl 3-[(dimethylamino)methyl]pentanoate
SMILESCCC(CC(=O)OCc1ccccc1)CN(C)C
InChIInChI=1S/C15H23NO2/c1-4-13(11-16(2)3)10-15(17)18-12-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3
InChIKeyAGHOSQXUXOYFGJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.71
Rot. Bonds7

About benzyl 3-[(dimethylamino)methyl]pentanoate

benzyl 3-[(dimethylamino)methyl]pentanoate (PubChem CID 166987758) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is benzyl 3-[(dimethylamino)methyl]pentanoate.

Molecular Properties

Compound Namebenzyl 3-[(dimethylamino)methyl]pentanoate
PubChem CID166987758
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namebenzyl 3-[(dimethylamino)methyl]pentanoate
SMILESCCC(CC(=O)OCc1ccccc1)CN(C)C
InChIInChI=1S/C15H23NO2/c1-4-13(11-16(2)3)10-15(17)18-12-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3
InChIKeyAGHOSQXUXOYFGJ-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 3-hydroxybutanoate
CID 562226
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl propanoate;hydrochloride
CID 140986165
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(dimethylamino)methyl]pentanoate?
The IUPAC name of benzyl 3-[(dimethylamino)methyl]pentanoate (CID 166987758) is benzyl 3-[(dimethylamino)methyl]pentanoate.
What is the SMILES notation for benzyl 3-[(dimethylamino)methyl]pentanoate?
The canonical SMILES for benzyl 3-[(dimethylamino)methyl]pentanoate is CCC(CC(=O)OCc1ccccc1)CN(C)C.
What is the InChIKey of benzyl 3-[(dimethylamino)methyl]pentanoate?
The InChIKey is AGHOSQXUXOYFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-13(11-16(2)3)10-15(17)18-12-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3.
What are the key properties of benzyl 3-[(dimethylamino)methyl]pentanoate?
benzyl 3-[(dimethylamino)methyl]pentanoate has a molecular weight of 249.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(dimethylamino)methyl]pentanoate is sourced from PubChem (CID 166987758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).