6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate

C14H20N2O4 — CID 174668163

IUPAC6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate
SMILESCOC(=O)C(N)CCCC(=O)OCc1ccccc1N
InChIInChI=1S/C14H20N2O4/c1-19-14(18)12(16)7-4-8-13(17)20-9-10-5-2-3-6-11(10)15/h2-3,5-6,12H,4,7-9,15-16H2,1H3
InChIKeySOCYSZOJIGPRQJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.98
Rot. Bonds7

About 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate

6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate (PubChem CID 174668163) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate.

Molecular Properties

Compound Name6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate
PubChem CID174668163
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate
SMILESCOC(=O)C(N)CCCC(=O)OCc1ccccc1N
InChIInChI=1S/C14H20N2O4/c1-19-14(18)12(16)7-4-8-13(17)20-9-10-5-2-3-6-11(10)15/h2-3,5-6,12H,4,7-9,15-16H2,1H3
InChIKeySOCYSZOJIGPRQJ-UHFFFAOYSA-N
XLogP0.98
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid
CID 174305838
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372

Frequently Asked Questions

What is the IUPAC name of 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate?
The IUPAC name of 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate (CID 174668163) is 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate.
What is the SMILES notation for 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate?
The canonical SMILES for 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate is COC(=O)C(N)CCCC(=O)OCc1ccccc1N.
What is the InChIKey of 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate?
The InChIKey is SOCYSZOJIGPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-14(18)12(16)7-4-8-13(17)20-9-10-5-2-3-6-11(10)15/h2-3,5-6,12H,4,7-9,15-16H2,1H3.
What are the key properties of 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate?
6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate has a molecular weight of 280.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate is sourced from PubChem (CID 174668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).