methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate

C17H28N2O2 — CID 106036554

IUPACmethyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCCN(C)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14(2)19(3)12-8-11-18-13-16(17(20)21-4)15-9-6-5-7-10-15/h5-7,9-10,14,16,18H,8,11-13H2,1-4H3
InChIKeyJFHUCHVHNPGEFV-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.26
Rot. Bonds9

About methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate

methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate (PubChem CID 106036554) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
PubChem CID106036554
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCCN(C)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14(2)19(3)12-8-11-18-13-16(17(20)21-4)15-9-6-5-7-10-15/h5-7,9-10,14,16,18H,8,11-13H2,1-4H3
InChIKeyJFHUCHVHNPGEFV-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(dimethylamino)propylamino]-2-phenylpropanoate
CID 64567480
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952
methyl 3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-phenylpropanoate
CID 64559421
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 64561155
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
2-[2-[methyl(propan-2-yl)amino]ethylamino]-1-phenylethanol
CID 62642687
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate (CID 106036554) is methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate is COC(=O)C(CNCCCN(C)C(C)C)c1ccccc1.
What is the InChIKey of methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate?
The InChIKey is JFHUCHVHNPGEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14(2)19(3)12-8-11-18-13-16(17(20)21-4)15-9-6-5-7-10-15/h5-7,9-10,14,16,18H,8,11-13H2,1-4H3.
What are the key properties of methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate?
methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate has a molecular weight of 292.42 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate is sourced from PubChem (CID 106036554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).