methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate

C15H25N3O2 — CID 103190569

IUPACmethyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
SMILESCCN(c1ccc(C(=O)OC)cc1N)C(C)CN(C)C
InChIInChI=1S/C15H25N3O2/c1-6-18(11(2)10-17(3)4)14-8-7-12(9-13(14)16)15(19)20-5/h7-9,11H,6,10,16H2,1-5H3
InChIKeyCJYUSKUHUXDQNH-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate

methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate (PubChem CID 103190569) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
PubChem CID103190569
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
SMILESCCN(c1ccc(C(=O)OC)cc1N)C(C)CN(C)C
InChIInChI=1S/C15H25N3O2/c1-6-18(11(2)10-17(3)4)14-8-7-12(9-13(14)16)15(19)20-5/h7-9,11H,6,10,16H2,1-5H3
InChIKeyCJYUSKUHUXDQNH-UHFFFAOYSA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
methyl 3-amino-4-(N-ethyl-2-methylanilino)benzoate
CID 61306524
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
1-[2-amino-5-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanone
CID 103187601
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate (CID 103190569) is methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate is CCN(c1ccc(C(=O)OC)cc1N)C(C)CN(C)C.
What is the InChIKey of methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate?
The InChIKey is CJYUSKUHUXDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-6-18(11(2)10-17(3)4)14-8-7-12(9-13(14)16)15(19)20-5/h7-9,11H,6,10,16H2,1-5H3.
What are the key properties of methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate?
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate has a molecular weight of 279.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate is sourced from PubChem (CID 103190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).