methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate

C14H22N2O2 — CID 79624017

IUPACmethyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3
InChIKeyHWMUBTVQKKPMII-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate

methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 79624017) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
PubChem CID79624017
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3
InChIKeyHWMUBTVQKKPMII-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.90
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 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]aniline
CID 104563895
3-[[(3-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43457958
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate
CID 79624311
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
3-[(3-aminophenyl)methyl-methylamino]-N-ethylpropanamide
CID 62325163
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate (CID 79624017) is methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(C)Cc1cccc(N)c1.
What is the InChIKey of methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is HWMUBTVQKKPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3.
What are the key properties of methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 250.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).