methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate

C16H19N3O2 — CID 82776085

IUPACmethyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cccc(N(C)C)c2)c1
InChIInChI=1S/C16H19N3O2/c1-19(2)13-6-4-5-12(10-13)18-15-9-11(16(20)21-3)7-8-14(15)17/h4-10,18H,17H2,1-3H3
InChIKeyHOBFBJBZYMHTPQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate

methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate (PubChem CID 82776085) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
PubChem CID82776085
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cccc(N(C)C)c2)c1
InChIInChI=1S/C16H19N3O2/c1-19(2)13-6-4-5-12(10-13)18-15-9-11(16(20)21-3)7-8-14(15)17/h4-10,18H,17H2,1-3H3
InChIKeyHOBFBJBZYMHTPQ-UHFFFAOYSA-N
XLogP2.87
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
3-[3-(dimethylamino)anilino]-4-methylbenzoic acid
CID 82535979
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
CID 107622924
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
4-N-[3-(dimethylamino)phenyl]-2-methoxybenzene-1,4-diamine
CID 66739762
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 146121213
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
CID 82784847
3-amino-N-[3-(dimethylamino)phenyl]-4-methoxybenzamide
CID 115375762
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate?
The IUPAC name of methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate (CID 82776085) is methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate?
The canonical SMILES for methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate is COC(=O)c1ccc(N)c(Nc2cccc(N(C)C)c2)c1.
What is the InChIKey of methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate?
The InChIKey is HOBFBJBZYMHTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19(2)13-6-4-5-12(10-13)18-15-9-11(16(20)21-3)7-8-14(15)17/h4-10,18H,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate?
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate has a molecular weight of 285.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate is sourced from PubChem (CID 82776085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).