lithium 3-(3-acetyl-4-aminophenyl)propanoate

C11H12LiNO3 — CID 58481210

IUPAClithium 3-(3-acetyl-4-aminophenyl)propanoate
SMILESCC(=O)c1cc(CCC(=O)[O-])ccc1N.[Li+]
InChIInChI=1S/C11H13NO3.Li/c1-7(13)9-6-8(2-4-10(9)12)3-5-11(14)15;/h2,4,6H,3,5,12H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyDLZGPMJJINKNPX-UHFFFAOYSA-M
MW213.16 g/mol
LogP-2.84
Rot. Bonds4

About lithium 3-(3-acetyl-4-aminophenyl)propanoate

lithium 3-(3-acetyl-4-aminophenyl)propanoate (PubChem CID 58481210) has the molecular formula C11H12LiNO3 and a molecular weight of 213.16 g/mol. Its IUPAC name is lithium 3-(3-acetyl-4-aminophenyl)propanoate.

Molecular Properties

Compound Namelithium 3-(3-acetyl-4-aminophenyl)propanoate
PubChem CID58481210
Molecular FormulaC11H12LiNO3
Molecular Weight213.16 g/mol
Exact Mass213.10
IUPAC Namelithium 3-(3-acetyl-4-aminophenyl)propanoate
SMILESCC(=O)c1cc(CCC(=O)[O-])ccc1N.[Li+]
InChIInChI=1S/C11H13NO3.Li/c1-7(13)9-6-8(2-4-10(9)12)3-5-11(14)15;/h2,4,6H,3,5,12H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyDLZGPMJJINKNPX-UHFFFAOYSA-M
XLogP-2.84
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 5-2.84
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

1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
1-[5-[(3-acetyl-4-aminophenyl)diazenyl]-2-aminophenyl]ethanone
CID 134604009
4-(4-amino-3-ethylphenyl)butan-2-one;ethane
CID 143247195
1-(2-amino-5-tert-butylphenyl)ethanone
CID 83988010
3-(4-nitrophenyl)propanoate
CID 6923582
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
1-[2-amino-5-[(4-ethylphenyl)methyl-methylamino]phenyl]ethanone
CID 104612404
1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
CID 114790216
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377

Frequently Asked Questions

What is the IUPAC name of lithium 3-(3-acetyl-4-aminophenyl)propanoate?
The IUPAC name of lithium 3-(3-acetyl-4-aminophenyl)propanoate (CID 58481210) is lithium 3-(3-acetyl-4-aminophenyl)propanoate.
What is the SMILES notation for lithium 3-(3-acetyl-4-aminophenyl)propanoate?
The canonical SMILES for lithium 3-(3-acetyl-4-aminophenyl)propanoate is CC(=O)c1cc(CCC(=O)[O-])ccc1N.[Li+].
What is the InChIKey of lithium 3-(3-acetyl-4-aminophenyl)propanoate?
The InChIKey is DLZGPMJJINKNPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3.Li/c1-7(13)9-6-8(2-4-10(9)12)3-5-11(14)15;/h2,4,6H,3,5,12H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of lithium 3-(3-acetyl-4-aminophenyl)propanoate?
lithium 3-(3-acetyl-4-aminophenyl)propanoate has a molecular weight of 213.16 g/mol, XLogP of -2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(3-acetyl-4-aminophenyl)propanoate is sourced from PubChem (CID 58481210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).