methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate

C16H24N2O2 — CID 116653047

IUPACmethyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(C)C(CN)C1CC1)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-18(15(10-17)13-8-9-13)11-14(16(19)20-2)12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3
InChIKeyBOIWOJITQYJLOX-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.61
Rot. Bonds7

About methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate

methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate (PubChem CID 116653047) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate
PubChem CID116653047
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(C)C(CN)C1CC1)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-18(15(10-17)13-8-9-13)11-14(16(19)20-2)12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3
InChIKeyBOIWOJITQYJLOX-UHFFFAOYSA-N
XLogP1.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
CID 79114920
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(1-phenylethyl)acetamide
CID 116653073
methyl 3-[cyclobutylmethyl(methyl)amino]-2-phenylpropanoate
CID 64567717
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
methyl 3-[cyclopropylmethyl(propan-2-yl)amino]-2-phenylpropanoate
CID 64567315
methyl 3-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-phenylpropanoate
CID 79652279
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanoate
CID 64565043
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate (CID 116653047) is methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate is COC(=O)C(CN(C)C(CN)C1CC1)c1ccccc1.
What is the InChIKey of methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate?
The InChIKey is BOIWOJITQYJLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(15(10-17)13-8-9-13)11-14(16(19)20-2)12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3.
What are the key properties of methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate?
methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate is sourced from PubChem (CID 116653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).