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

C15H25N3O2 — CID 115545739

IUPACmethyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
SMILESCCCN(CCN(C)C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)13-8-6-7-12(14(13)16)15(19)20-4/h6-8H,5,9-11,16H2,1-4H3
InChIKeyUPHNIULZLVXAJC-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.83
Rot. Bonds7

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

methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate (PubChem CID 115545739) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
PubChem CID115545739
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
SMILESCCCN(CCN(C)C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)13-8-6-7-12(14(13)16)15(19)20-4/h6-8H,5,9-11,16H2,1-4H3
InChIKeyUPHNIULZLVXAJC-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 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
1-[2-amino-3-(dipropylamino)phenyl]ethanone
CID 70335782
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 115545185
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate (CID 115545739) is methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate is CCCN(CCN(C)C)c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate?
The InChIKey is UPHNIULZLVXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-9-18(11-10-17(2)3)13-8-6-7-12(14(13)16)15(19)20-4/h6-8H,5,9-11,16H2,1-4H3.
What are the key properties of methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate?
methyl 2-amino-3-[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 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate is sourced from PubChem (CID 115545739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).