4-(2-methylpropoxy)aniline;oxalic acid

C12H17NO5 — CID 70702357

IUPAC4-(2-methylpropoxy)aniline;oxalic acid
SMILESCC(C)COc1ccc(N)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H15NO.C2H2O4/c1-8(2)7-12-10-5-3-9(11)4-6-10;3-1(4)2(5)6/h3-6,8H,7,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIZISTVUFALDOGL-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.46
Rot. Bonds3

About 4-(2-methylpropoxy)aniline;oxalic acid

4-(2-methylpropoxy)aniline;oxalic acid (PubChem CID 70702357) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(2-methylpropoxy)aniline;oxalic acid.

Molecular Properties

Compound Name4-(2-methylpropoxy)aniline;oxalic acid
PubChem CID70702357
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-(2-methylpropoxy)aniline;oxalic acid
SMILESCC(C)COc1ccc(N)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H15NO.C2H2O4/c1-8(2)7-12-10-5-3-9(11)4-6-10;3-1(4)2(5)6/h3-6,8H,7,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIZISTVUFALDOGL-UHFFFAOYSA-N
XLogP1.46
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenoxy)-2-hydroxypropanoic acid
CID 166746246
N-[2-(4-aminophenyl)ethyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 119548271
2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
CID 82496954
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
2-methylpropyl N-[2-(4-aminophenoxy)ethyl]carbamate
CID 61031617
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
4-(2-methoxypropoxy)aniline
CID 70550871
2-amino-1-[4-(2-methylpropoxy)phenyl]ethanol
CID 102533878
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
2-methylpropyl 4-aminobenzoate
CID 23616374

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)aniline;oxalic acid?
The IUPAC name of 4-(2-methylpropoxy)aniline;oxalic acid (CID 70702357) is 4-(2-methylpropoxy)aniline;oxalic acid.
What is the SMILES notation for 4-(2-methylpropoxy)aniline;oxalic acid?
The canonical SMILES for 4-(2-methylpropoxy)aniline;oxalic acid is CC(C)COc1ccc(N)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-methylpropoxy)aniline;oxalic acid?
The InChIKey is IZISTVUFALDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2H2O4/c1-8(2)7-12-10-5-3-9(11)4-6-10;3-1(4)2(5)6/h3-6,8H,7,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-methylpropoxy)aniline;oxalic acid?
4-(2-methylpropoxy)aniline;oxalic acid has a molecular weight of 255.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)aniline;oxalic acid is sourced from PubChem (CID 70702357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).