[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate

C13H18N2O3 — CID 170071650

IUPAC[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate
SMILESCC(C(=O)Oc1ccccc1N(C)C=O)N(C)C
InChIInChI=1S/C13H18N2O3/c1-10(14(2)3)13(17)18-12-8-6-5-7-11(12)15(4)9-16/h5-10H,1-4H3
InChIKeyKKVQEQIBCOYGBY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.13
Rot. Bonds5

About [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate

[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate (PubChem CID 170071650) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate.

Molecular Properties

Compound Name[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate
PubChem CID170071650
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate
SMILESCC(C(=O)Oc1ccccc1N(C)C=O)N(C)C
InChIInChI=1S/C13H18N2O3/c1-10(14(2)3)13(17)18-12-8-6-5-7-11(12)15(4)9-16/h5-10H,1-4H3
InChIKeyKKVQEQIBCOYGBY-UHFFFAOYSA-N
XLogP1.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-N-methylformamide
CID 12838509
[2-(dimethylamino)phenyl] carbamate
CID 163610116
N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965400
N-[2-[formyl(methyl)amino]phenyl]acetamide
CID 130011413
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
[2-[formyl(methyl)amino]-6-methoxyphenyl] formate
CID 174808992
(2,6-dimethoxyphenyl) 2-[methyl(2-phenylethyl)amino]propanoate
CID 57296418
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
tert-butyl 2-(2-methoxy-N-methylanilino)propanoate
CID 64689348
N-[2-(4-hydroxyphenyl)phenyl]-N-methylformamide
CID 10728008
(2-sulfanylphenyl) (2S)-2-aminopropanoate
CID 89084583
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825

Frequently Asked Questions

What is the IUPAC name of [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate?
The IUPAC name of [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate (CID 170071650) is [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate.
What is the SMILES notation for [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate?
The canonical SMILES for [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate is CC(C(=O)Oc1ccccc1N(C)C=O)N(C)C.
What is the InChIKey of [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate?
The InChIKey is KKVQEQIBCOYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(14(2)3)13(17)18-12-8-6-5-7-11(12)15(4)9-16/h5-10H,1-4H3.
What are the key properties of [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate?
[2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[formyl(methyl)amino]phenyl] 2-(dimethylamino)propanoate is sourced from PubChem (CID 170071650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).