methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate

C16H24ClNO3 — CID 60694605

IUPACmethyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO3/c1-12(2)11-15(16(19)20-3)18-9-4-10-21-14-7-5-13(17)6-8-14/h5-8,12,15,18H,4,9-11H2,1-3H3
InChIKeyXEBVXVHUKNZUAH-UHFFFAOYSA-N
MW313.82 g/mol
LogP3.29
Rot. Bonds9

About methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate

methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate (PubChem CID 60694605) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
PubChem CID60694605
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Namemethyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO3/c1-12(2)11-15(16(19)20-3)18-9-4-10-21-14-7-5-13(17)6-8-14/h5-8,12,15,18H,4,9-11H2,1-3H3
InChIKeyXEBVXVHUKNZUAH-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 53.29
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 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
CID 60691809
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
4-chloro-N-[(2R)-1-(3-methoxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 35513680
cyclopentyl (2S)-2-[3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propylamino]-4-methylpentanoate
CID 59273097
methyl 4-methyl-2-[[4-(methylamino)-4-oxobutyl]amino]pentanoate
CID 63892059
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 99999523
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate (CID 60694605) is methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCCCOc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate?
The InChIKey is XEBVXVHUKNZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-12(2)11-15(16(19)20-3)18-9-4-10-21-14-7-5-13(17)6-8-14/h5-8,12,15,18H,4,9-11H2,1-3H3.
What are the key properties of methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate?
methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate has a molecular weight of 313.82 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate is sourced from PubChem (CID 60694605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).