N-ethylaniline;propanedioic acid

C11H15NO4 — CID 67742199

IUPACN-ethylaniline;propanedioic acid
SMILESCCNc1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C8H11N.C3H4O4/c1-2-9-8-6-4-3-5-7-8;4-2(5)1-3(6)7/h3-7,9H,2H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyMRCYSIMFHSDLST-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.66
Rot. Bonds4

About N-ethylaniline;propanedioic acid

N-ethylaniline;propanedioic acid (PubChem CID 67742199) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is N-ethylaniline;propanedioic acid.

Molecular Properties

Compound NameN-ethylaniline;propanedioic acid
PubChem CID67742199
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC NameN-ethylaniline;propanedioic acid
SMILESCCNc1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C8H11N.C3H4O4/c1-2-9-8-6-4-3-5-7-8;4-2(5)1-3(6)7/h3-7,9H,2H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyMRCYSIMFHSDLST-UHFFFAOYSA-N
XLogP1.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(N-ethylaniline);sulfuric acid
CID 172710683
magnesium;N-ethylaniline;dibromide
CID 175384218
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
N-ethylaniline;formamide
CID 174905180
N-ethylaniline;thiirene 1,1-dioxide
CID 69248918
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
[4-(ethylamino)phenyl]carbamic acid
CID 122640243
N-ethylaniline;4-phenylphenol
CID 174974376
2-anilino-2-methylpentanoic acid
CID 60992039
bis[4-(ethylamino)phenyl]methanone
CID 157337395
2-anilinoacetic acid;hydrazine
CID 67393863
N-ethylaniline;2-(2-hydroxyethoxyamino)oxyethanol
CID 174909263

Frequently Asked Questions

What is the IUPAC name of N-ethylaniline;propanedioic acid?
The IUPAC name of N-ethylaniline;propanedioic acid (CID 67742199) is N-ethylaniline;propanedioic acid.
What is the SMILES notation for N-ethylaniline;propanedioic acid?
The canonical SMILES for N-ethylaniline;propanedioic acid is CCNc1ccccc1.O=C(O)CC(=O)O.
What is the InChIKey of N-ethylaniline;propanedioic acid?
The InChIKey is MRCYSIMFHSDLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C3H4O4/c1-2-9-8-6-4-3-5-7-8;4-2(5)1-3(6)7/h3-7,9H,2H2,1H3;1H2,(H,4,5)(H,6,7).
What are the key properties of N-ethylaniline;propanedioic acid?
N-ethylaniline;propanedioic acid has a molecular weight of 225.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylaniline;propanedioic acid is sourced from PubChem (CID 67742199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).