methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate

C15H25N3O2 — CID 115934745

IUPACmethyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
SMILESCCCN(CCN(C)C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)14-12(15(19)20-4)7-6-8-13(14)16/h6-8H,5,9-11,16H2,1-4H3
InChIKeyKHTMJKAKGBMSCP-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.83
Rot. Bonds7

About methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate

methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate (PubChem CID 115934745) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
PubChem CID115934745
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
SMILESCCCN(CCN(C)C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)14-12(15(19)20-4)7-6-8-13(14)16/h6-8H,5,9-11,16H2,1-4H3
InChIKeyKHTMJKAKGBMSCP-UHFFFAOYSA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 112579053
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate (CID 115934745) is methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate is CCCN(CCN(C)C)c1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate?
The InChIKey is KHTMJKAKGBMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)14-12(15(19)20-4)7-6-8-13(14)16/h6-8H,5,9-11,16H2,1-4H3.
What are the key properties of methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate?
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate has a molecular weight of 279.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate is sourced from PubChem (CID 115934745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).