methyl 2-[(2-aminoethylamino)methyl]benzoate

C11H16N2O2 — CID 60889481

IUPACmethyl 2-[(2-aminoethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCN
InChIInChI=1S/C11H16N2O2/c1-15-11(14)10-5-3-2-4-9(10)8-13-7-6-12/h2-5,13H,6-8,12H2,1H3
InChIKeyGVUGZIKNDVFDAU-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-[(2-aminoethylamino)methyl]benzoate

methyl 2-[(2-aminoethylamino)methyl]benzoate (PubChem CID 60889481) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[(2-aminoethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-aminoethylamino)methyl]benzoate
PubChem CID60889481
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl 2-[(2-aminoethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCN
InChIInChI=1S/C11H16N2O2/c1-15-11(14)10-5-3-2-4-9(10)8-13-7-6-12/h2-5,13H,6-8,12H2,1H3
InChIKeyGVUGZIKNDVFDAU-UHFFFAOYSA-N
XLogP0.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
CID 103922739
N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 86255808
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminoethylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(2-aminoethylamino)methyl]benzoate (CID 60889481) is methyl 2-[(2-aminoethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-aminoethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-aminoethylamino)methyl]benzoate is COC(=O)c1ccccc1CNCCN.
What is the InChIKey of methyl 2-[(2-aminoethylamino)methyl]benzoate?
The InChIKey is GVUGZIKNDVFDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-15-11(14)10-5-3-2-4-9(10)8-13-7-6-12/h2-5,13H,6-8,12H2,1H3.
What are the key properties of methyl 2-[(2-aminoethylamino)methyl]benzoate?
methyl 2-[(2-aminoethylamino)methyl]benzoate has a molecular weight of 208.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminoethylamino)methyl]benzoate is sourced from PubChem (CID 60889481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).