4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol

C14H22N2O4 — CID 76964719

IUPAC4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.C[C@H](O)CN(C)C
InChIInChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t;5-/m.0/s1
InChIKeyFJFQBKRMSCKTSE-ZSCHJXSPSA-N
MW282.34 g/mol
LogP1.27
Rot. Bonds4

About 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol

4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol (PubChem CID 76964719) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
PubChem CID76964719
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.C[C@H](O)CN(C)C
InChIInChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t;5-/m.0/s1
InChIKeyFJFQBKRMSCKTSE-ZSCHJXSPSA-N
XLogP1.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(dimethylamino)propan-2-yl 4-acetamidobenzoate
CID 13475783
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
CID 89472604
4-acetamidobenzoic acid;butanoic acid
CID 159836092
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
tris(propane-1,2-diol);terephthalic acid
CID 70477156
1-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]ethanone
CID 114468361
ethane-1,1-diol;terephthalic acid
CID 68971815
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol?
The IUPAC name of 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol (CID 76964719) is 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol.
What is the SMILES notation for 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol?
The canonical SMILES for 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol is CC(=O)Nc1ccc(C(=O)O)cc1.C[C@H](O)CN(C)C.
What is the InChIKey of 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol?
The InChIKey is FJFQBKRMSCKTSE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t;5-/m.0/s1.
What are the key properties of 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol?
4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol is sourced from PubChem (CID 76964719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).