methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate

C14H22N2O2 — CID 63949117

IUPACmethyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
SMILESCCCN(CCC(=O)OC)Cc1ccccc1N
InChIInChI=1S/C14H22N2O2/c1-3-9-16(10-8-14(17)18-2)11-12-6-4-5-7-13(12)15/h4-7H,3,8-11,15H2,1-2H3
InChIKeyWAMUKWQQVBOZDA-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.04
Rot. Bonds7

About methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate

methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate (PubChem CID 63949117) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
PubChem CID63949117
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
SMILESCCCN(CCC(=O)OC)Cc1ccccc1N
InChIInChI=1S/C14H22N2O2/c1-3-9-16(10-8-14(17)18-2)11-12-6-4-5-7-13(12)15/h4-7H,3,8-11,15H2,1-2H3
InChIKeyWAMUKWQQVBOZDA-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.04
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

3-[(2-aminophenyl)methyl-propylamino]-N-methylpropanamide
CID 62324815
2-[[2-methoxyethyl(propyl)amino]methyl]aniline
CID 43459932
2-[(2-aminophenyl)methyl-propylamino]-N-(3-methoxypropyl)acetamide
CID 61486088
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
methyl 2-[3-(2-aminophenyl)propanoyl-propylamino]acetate
CID 107272868
methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
CID 115462370
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
methyl 2-[(2-aminophenyl)methyl-propylsulfamoyl]propanoate
CID 61458329
methyl 2-[(2-aminophenyl)methyl-[(4-methylphenyl)methyl]amino]acetate
CID 59049599
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572
2-[[2-(4-methylpiperazin-1-yl)ethyl-propylamino]methyl]aniline
CID 82888255
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate?
The IUPAC name of methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate (CID 63949117) is methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate?
The canonical SMILES for methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate is CCCN(CCC(=O)OC)Cc1ccccc1N.
What is the InChIKey of methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate?
The InChIKey is WAMUKWQQVBOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-9-16(10-8-14(17)18-2)11-12-6-4-5-7-13(12)15/h4-7H,3,8-11,15H2,1-2H3.
What are the key properties of methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate?
methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate has a molecular weight of 250.34 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate is sourced from PubChem (CID 63949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).