methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate

C17H23NO3 — CID 43688899

IUPACmethyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
SMILESC#CCOc1ccccc1CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C17H23NO3/c1-5-10-21-16-9-7-6-8-14(16)12-18-15(11-13(2)3)17(19)20-4/h1,6-9,13,15,18H,10-12H2,2-4H3
InChIKeyGSHKUQWALLLJPH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.38
Rot. Bonds8

About methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate

methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate (PubChem CID 43688899) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
PubChem CID43688899
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
SMILESC#CCOc1ccccc1CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C17H23NO3/c1-5-10-21-16-9-7-6-8-14(16)12-18-15(11-13(2)3)17(19)20-4/h1,6-9,13,15,18H,10-12H2,2-4H3
InChIKeyGSHKUQWALLLJPH-UHFFFAOYSA-N
XLogP2.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
CID 113250252
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
N-propyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propanamide
CID 43221810
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
2-[(2-ethoxyphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 43674958
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate (CID 43688899) is methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate is C#CCOc1ccccc1CNC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate?
The InChIKey is GSHKUQWALLLJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-10-21-16-9-7-6-8-14(16)12-18-15(11-13(2)3)17(19)20-4/h1,6-9,13,15,18H,10-12H2,2-4H3.
What are the key properties of methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate?
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate is sourced from PubChem (CID 43688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).