methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate

C14H16BrNO2 — CID 62365459

IUPACmethyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2/c1-4-10-16-14(5-2,13(17)18-3)11-6-8-12(15)9-7-11/h1,6-9,16H,5,10H2,2-3H3
InChIKeyMMCGHCSWCLCELD-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate

methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate (PubChem CID 62365459) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
PubChem CID62365459
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Namemethyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2/c1-4-10-16-14(5-2,13(17)18-3)11-6-8-12(15)9-7-11/h1,6-9,16H,5,10H2,2-3H3
InChIKeyMMCGHCSWCLCELD-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022
methyl 2-(4-methoxyphenyl)-2-(propylamino)butanoate
CID 54918211
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
CID 62364965
methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
CID 66190623
methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate (CID 62365459) is methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate is C#CCNC(CC)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate?
The InChIKey is MMCGHCSWCLCELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-4-10-16-14(5-2,13(17)18-3)11-6-8-12(15)9-7-11/h1,6-9,16H,5,10H2,2-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate?
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate has a molecular weight of 310.19 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 62365459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).