(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate

C12H18N2O3 — CID 174752475

IUPAC(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate
SMILESCOc1cc(N)cc(NOC(=O)C(C)(C)C)c1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(15)17-14-9-5-8(13)6-10(7-9)16-4/h5-7,14H,13H2,1-4H3
InChIKeyBVBGNPOZBKEZJY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.19
Rot. Bonds3

About (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate

(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate (PubChem CID 174752475) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate
PubChem CID174752475
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate
SMILESCOc1cc(N)cc(NOC(=O)C(C)(C)C)c1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(15)17-14-9-5-8(13)6-10(7-9)16-4/h5-7,14H,13H2,1-4H3
InChIKeyBVBGNPOZBKEZJY-UHFFFAOYSA-N
XLogP2.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-5-methoxyanilino)acetamide
CID 80725904
2-(3-amino-5-methoxyanilino)-N-tert-butylacetamide
CID 113293136
ethyl 2-(3-amino-5-methoxyanilino)acetate
CID 80730548
2-(3-amino-5-methoxyanilino)-N-cyclopropylacetamide
CID 80730738
3-(2,2-dimethylhydrazinyl)-5-methoxyaniline
CID 83012689
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate
CID 80740245
2-(3-amino-5-methoxyanilino)ethanesulfonamide
CID 80730733
3-amino-5-methoxyphenol;hydrochloride
CID 75480347
5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine
CID 113326788
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
2-(3-amino-5-methoxyanilino)-2-phenylpropan-1-ol
CID 105057714

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate?
The IUPAC name of (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate (CID 174752475) is (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate?
The canonical SMILES for (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate is COc1cc(N)cc(NOC(=O)C(C)(C)C)c1.
What is the InChIKey of (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate?
The InChIKey is BVBGNPOZBKEZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)11(15)17-14-9-5-8(13)6-10(7-9)16-4/h5-7,14H,13H2,1-4H3.
What are the key properties of (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate?
(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate has a molecular weight of 238.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methoxyanilino) 2,2-dimethylpropanoate is sourced from PubChem (CID 174752475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).