methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate

C18H22N2O2 — CID 59049599

IUPACmethyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(C)cc1)Cc1ccccc1N
InChIInChI=1S/C18H22N2O2/c1-14-7-9-15(10-8-14)11-20(13-18(21)22-2)12-16-5-3-4-6-17(16)19/h3-10H,11-13,19H2,1-2H3
InChIKeyVHMNKRMEMURNSQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate

methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate (PubChem CID 59049599) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate
PubChem CID59049599
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(C)cc1)Cc1ccccc1N
InChIInChI=1S/C18H22N2O2/c1-14-7-9-15(10-8-14)11-20(13-18(21)22-2)12-16-5-3-4-6-17(16)19/h3-10H,11-13,19H2,1-2H3
InChIKeyVHMNKRMEMURNSQ-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
2-[(2-aminophenyl)methyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 43461333
methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
CID 63949117
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
ethyl 2-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]acetate
CID 47425316
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
CID 62021460
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
methyl 2-[(2,3-difluorophenyl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548923
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
2-[(2-aminophenyl)methyl-ethylamino]-N-phenylacetamide
CID 43459401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate (CID 59049599) is methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccc(C)cc1)Cc1ccccc1N.
What is the InChIKey of methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate?
The InChIKey is VHMNKRMEMURNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-14-7-9-15(10-8-14)11-20(13-18(21)22-2)12-16-5-3-4-6-17(16)19/h3-10H,11-13,19H2,1-2H3.
What are the key properties of methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate?
methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate is sourced from PubChem (CID 59049599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).