methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate

C15H24N2O2 — CID 79624311

IUPACmethyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate
SMILESCCN(Cc1ccc(N)cc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C15H24N2O2/c1-5-17(11-15(2,3)14(18)19-4)10-12-6-8-13(16)9-7-12/h6-9H,5,10-11,16H2,1-4H3
InChIKeyQZRBQKDOUBAJNW-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate

methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate (PubChem CID 79624311) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate
PubChem CID79624311
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namemethyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate
SMILESCCN(Cc1ccc(N)cc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C15H24N2O2/c1-5-17(11-15(2,3)14(18)19-4)10-12-6-8-13(16)9-7-12/h6-9H,5,10-11,16H2,1-4H3
InChIKeyQZRBQKDOUBAJNW-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diethylamino)-2,2-dimethylpropanoate
CID 79623821
methyl 3-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpropanoate
CID 79619619
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate
CID 79623688
4-[[ethyl-(3-methoxy-3-methylbutyl)amino]methyl]aniline
CID 103034084
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
2-[(4-aminophenyl)methyl-ethylamino]-N-carbamoylacetamide
CID 43383866
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]benzamide
CID 3069013
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-[2-[2-[(4-aminophenyl)methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-ethylamino]acetate;methane
CID 160504488

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate (CID 79624311) is methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate is CCN(Cc1ccc(N)cc1)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate?
The InChIKey is QZRBQKDOUBAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-5-17(11-15(2,3)14(18)19-4)10-12-6-8-13(16)9-7-12/h6-9H,5,10-11,16H2,1-4H3.
What are the key properties of methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate?
methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate has a molecular weight of 264.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).